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Task-Based Execution with the Python API#

When using openfe quickrun, you orchestrate the campaign. You choose which Transformation to run and when to run it.

With task-based execution, openfe handles that orchestration for you. You provide an entire AlchemicalNetwork, openfe breaks it into dependent tasks, and one or more Workers claim tasks as soon as they are ready to run.

A task is a single ProtocolUnit, for example the setup, simulation, or analysis step of one repeat of one Transformation.

Three objects make up a task-based campaign:

  • the ``Warehouse`` stores the campaign data needed for execution, including the AlchemicalNetwork, tasks, and results;

  • the ``TaskStatusDB`` tracks task status and dependencies;

  • a ``Worker`` claims an available task, executes it, and stores its result.

Separating campaign data, orchestration state, and execution allows the same campaign to be executed by multiple workers and across multiple processes.

This tutorial walks through a task-based campaign using the Python API. For the equivalent command-line workflow, see the Task-based Execution section of the OpenFE user guide.

Drawing

Note: To run this tutorial, clone the OpenFE ExampleNotebooks repository and run the notebook from its repository directory. The example input file used below is included in the repository.

[1]:

from pathlib import Path

import openfe

# use the below lines to clear the files created by this notebook and start fresh:
# ! rm tasks_mcl1.db
# ! rm -rf warehouse_mcl1/ mcl1_result_jsons/

Load an AlchemicalNetwork#

The input to a task-based campaign is an AlchemicalNetwork. If you don’t have one yet, see the Create an ``AlchemicalNetwork` cookbook <https://docs.openfree.energy/en/stable/cookbook/create_alchemical_network.html>`__, or add --networks-only to an openfe plan-rbfe-network call.

Here we use a small MCL-1 network with pre-charged ligands and two edges, ligand_1 → ligand_2 and ligand_2 → ligand_3. Each edge has a complex and a solvent leg, giving four Transformations.

For this example, each Transformation has one repeat. Each repeat of the hybrid-topology protocol consists of setup, simulation, and analysis units, so the campaign will contain 12 tasks in total.

[2]:

alchemical_network = openfe.AlchemicalNetwork.from_json("alchemicalNetwork_mcl1_small/alchemicalNetwork_mcl1_small.json")

Set up the campaign#

setup_task_campaign() prepares the AlchemicalNetwork for task-based execution by creating two resources on disk that workers can reuse later:

  • a Warehouse, which stores the network, tasks, DAG information, shared files, and results;

  • a TaskStatusDB, which stores task status and dependency information.

This is equivalent to

openfe setup-task-campaign --alchemical-network alchemicalNetwork_mcl1_small.json

on the command line.

Tip: We recommend prefixing Warehouse directories with warehouse_ and task database files with tasks_. This follows the CLI defaults and makes the files belonging to a campaign easier to recognize.

[3]:

from openfe.orchestration import setup_task_campaign

campaign_name = "mcl1"
warehouse_dir = f"warehouse_{campaign_name}"
db_path = f"tasks_{campaign_name}.db"

task_db, wh = setup_task_campaign(
    alchemical_network=alchemical_network,
    warehouse_dir=warehouse_dir,
    db_path=db_path,
)

[4]:

print(f"Warehouse:     {wh}")
print(f"Task database: {task_db}")

Warehouse:     FileSystemWarehouse({'setup': <gufe.storage.externalresource.filestorage.FileStorage object at 0x31ffbb620>, 'results': <gufe.storage.externalresource.filestorage.FileStorage object at 0x3208416d0>, 'shared': <gufe.storage.externalresource.filestorage.FileStorage object at 0x320841810>, 'tasks': <gufe.storage.externalresource.filestorage.FileStorage object at 0x16844f820>, 'protocol_dags': <gufe.storage.externalresource.filestorage.FileStorage object at 0x31fc83bb0>})
Task database: TaskStatusDB(engine=Engine(sqlite:///tasks_mcl1.db))

The Warehouse#

The Warehouse stores the data needed to execute the campaign and the results produced during execution. Its directory contains separate stores for:

  • setup: the AlchemicalNetwork and the objects needed to define the campaign;

  • tasks: the ProtocolUnits that workers execute;

  • protocol_dags: information describing the ProtocolDAGs used to organize and reconstruct results;

  • results: results produced by individual task executions;

  • shared: files that need to persist between dependent ProtocolUnits.

These files and folders should not be modified by the user.

[5]:

sorted(path.name for path in Path(warehouse_dir).iterdir())

[5]:

['protocol_dags', 'results', 'setup', 'shared', 'tasks']

[6]:

# the AlchemicalNetwork is now stored in the Warehouse
wh.exists(alchemical_network.key)

[6]:

True

The TaskStatusDB#

The TaskStatusDB stores the orchestration state of the campaign. get_task_df returns the task table as a pandas.DataFrame, which is the same information shown by the openfe status command.

For this network, each of the four Transformations has one repeat, and each repeat contains three units, giving 12 tasks in total.

Initially, only the four setup units are AVAILABLE. The simulation and analysis units are BLOCKED because their dependencies have not completed yet.

As execution proceeds you will also see tasks become IN_PROGRESS and COMPLETED. Failed execution can additionally produce error/retry-related states such as ERROR and TOO_MANY_RETRIES. The tries and max_tries columns track retry accounting.

[7]:

from openfe.orchestration import get_task_df, get_dependency_df

task_df = get_task_df(task_db)
task_df

[7]:
taskid status last_modified tries max_tries
0 HybridTopologySetupUnit-b11e2040225240bf97425b... AVAILABLE NaT 0 1
1 HybridTopologySetupUnit-466a9387de15407083aa5c... AVAILABLE NaT 0 1
2 HybridTopologySetupUnit-bc42239bbff74669b323c3... AVAILABLE NaT 0 1
3 HybridTopologySetupUnit-cdb0d6a759aa42beb064bb... AVAILABLE NaT 0 1
4 HybridTopologyMultiStateSimulationUnit-6df05e9... BLOCKED NaT 0 1
5 HybridTopologyMultiStateSimulationUnit-d12fa30... BLOCKED NaT 0 1
6 HybridTopologyMultiStateSimulationUnit-f8664b8... BLOCKED NaT 0 1
7 HybridTopologyMultiStateSimulationUnit-7acd26b... BLOCKED NaT 0 1
8 HybridTopologyMultiStateAnalysisUnit-9c2cbafed... BLOCKED NaT 0 1
9 HybridTopologyMultiStateAnalysisUnit-1757c7940... BLOCKED NaT 0 1
10 HybridTopologyMultiStateAnalysisUnit-36d32ecda... BLOCKED NaT 0 1
11 HybridTopologyMultiStateAnalysisUnit-e2c572e1c... BLOCKED NaT 0 1

get_dependency_df shows how tasks depend on one another. Read each row as: the task in from must complete before the task in to can run.

Each simulation unit depends on its corresponding setup unit. Each analysis unit depends on the setup and simulation results required for that Transformation.

[8]:

dep_df = get_dependency_df(task_db)
dep_df

[8]:
from to blocking
0 HybridTopologySetupUnit-b11e2040225240bf97425b... HybridTopologyMultiStateSimulationUnit-6df05e9... True
1 HybridTopologySetupUnit-466a9387de15407083aa5c... HybridTopologyMultiStateSimulationUnit-d12fa30... True
2 HybridTopologySetupUnit-bc42239bbff74669b323c3... HybridTopologyMultiStateSimulationUnit-f8664b8... True
3 HybridTopologySetupUnit-cdb0d6a759aa42beb064bb... HybridTopologyMultiStateSimulationUnit-7acd26b... True
4 HybridTopologySetupUnit-b11e2040225240bf97425b... HybridTopologyMultiStateAnalysisUnit-9c2cbafed... True
5 HybridTopologyMultiStateSimulationUnit-6df05e9... HybridTopologyMultiStateAnalysisUnit-9c2cbafed... True
6 HybridTopologySetupUnit-466a9387de15407083aa5c... HybridTopologyMultiStateAnalysisUnit-1757c7940... True
7 HybridTopologyMultiStateSimulationUnit-d12fa30... HybridTopologyMultiStateAnalysisUnit-1757c7940... True
8 HybridTopologySetupUnit-bc42239bbff74669b323c3... HybridTopologyMultiStateAnalysisUnit-36d32ecda... True
9 HybridTopologyMultiStateSimulationUnit-f8664b8... HybridTopologyMultiStateAnalysisUnit-36d32ecda... True
10 HybridTopologySetupUnit-cdb0d6a759aa42beb064bb... HybridTopologyMultiStateAnalysisUnit-e2c572e1c... True
11 HybridTopologyMultiStateSimulationUnit-7acd26b... HybridTopologyMultiStateAnalysisUnit-e2c572e1c... True

Tip: use the pandas DataFrame .value_counts() method to get a summary of the status.

[9]:

task_df["status"].value_counts()

[9]:

status
BLOCKED      8
AVAILABLE    4
Name: count, dtype: int64

Execute tasks with a Worker#

A Worker connects to the Warehouse and the TaskStatusDB to execute tasks from the campaign.

Each call to Worker.execute_unit:

  1. claims the next AVAILABLE task from the TaskStatusDB and marks it IN_PROGRESS

  2. loads the corresponding ProtocolUnit and any required upstream results from the Warehouse

  3. executes the ProtocolUnit, using scratch for temporary working files

  4. stores the results in the Warehouse and updates the task status in the TaskStatusDB

When a task completes successfully, any downstream tasks whose dependencies are now satisfied become AVAILABLE.

execute_unit returns information about the task it executed, or None if no task is available to claim.

[10]:

from openfe.orchestration import Worker

worker = Worker(wh, db_path)

Execute one task#

Here, we will execute one task to see how task states change as dependencies are satisfied.

Notice that we do not choose which task the worker execute. Worker.execute_unit claims an AVAILABLE task from the TaskStatusDB. At this point, all available tasks are setup units.

[11]:

exec_result = worker.execute_unit(scratch="scratch")
exec_result

INFO:openfe.utils.system_probe.log:SYSTEM CONFIG DETAILS:
INFO:openfe.utils.system_probe.log.hostname:hostname: 'Alyssas-Macbook-Pro.local'
INFO:openfe.utils.system_probe.log.gpu:CUDA-based GPU not found
INFO:openfe.utils.system_probe.log:Memory used: 20.8G (63.9%)
INFO:openfe.utils.system_probe.log:scratch/task_workdirs/HybridTopologySetupUnit-b11e2040225240bf97425ba0e62b54ac: 73% full (251.6G free)
INFO:gufekey.openfe.protocols.openmm_rfe.hybridtop_units.HybridTopologySetupUnit:Starting system setup unit
INFO:gufekey.openfe.protocols.openmm_rfe.hybridtop_units.HybridTopologySetupUnit:Parameterizing systems
INFO:openmmforcefields.generators.template_generators:Generating a residue template for [H][C]1=[C]([C](=[O])[O-])[S][c]2[c]([H])[c]([H])[c]([H])[c]([H])[c]21 using openff-2.2.1
/Users/atravitz/micromamba/envs/openfe-notebooks/lib/python3.13/site-packages/openff/interchange/smirnoff/_create.py:171: PresetChargesAndVirtualSitesWarning: Preset charges were provided (via `charge_from_molecules`) alongside a force field that includes virtual site parameters. Note that virtual sites will be applied charges from the force field and cannot be given preset charges. Virtual sites may also affect the charges of their orientation atoms, even if those atoms are given preset charges.
  warnings.warn(
INFO:openmmforcefields.generators.template_generators:Generating a residue template for [H][c]1[c]([H])[c]([H])[c]2[c]([c]1[H])[S][C]([C](=[O])[O-])=[C]2[Cl] using openff-2.2.1
INFO:openfe.protocols.openmm_rfe._rfe_utils.relative:Creating hybrid system
INFO:openfe.protocols.openmm_rfe._rfe_utils.relative:Setting force field terms
INFO:openfe.protocols.openmm_rfe._rfe_utils.relative:Adding forces
INFO:openfe.protocols.openmm_rfe._rfe_utils.relative:No CMAPTorsionForce found. Skipping adding force.
INFO:openfe.protocols.openmm_rfe._rfe_utils.relative:Hybrid system created
/Users/atravitz/micromamba/envs/openfe-notebooks/lib/python3.13/site-packages/mdtraj/core/topology.py:97: UserWarning: atom_indices are not monotonically increasing
  warnings.warn("atom_indices are not monotonically increasing")
INFO:exorcist.taskdb:Marking task 'HybridTopologySetupUnit-b11e2040225240bf97425ba0e62b54ac' as successfully completed

[11]:

('HybridTopologySetupUnit-b11e2040225240bf97425ba0e62b54ac',
 ProtocolUnitResult(HybridTopology Setup: ligand_1 to ligand_2 repeat 0 generation 0))

After the setup task completes, we inspect the task database again.

The completed setup unit is now COMPLETED. Its corresponding simulation unit has changed from BLOCKED to AVAILABLE, while unrelated tasks retain their previous state.

[12]:

task_df = get_task_df(task_db)
task_df

[12]:
taskid status last_modified tries max_tries
0 HybridTopologySetupUnit-b11e2040225240bf97425b... COMPLETED 2026-10-06 17:34:13.240953 1 1
1 HybridTopologySetupUnit-466a9387de15407083aa5c... AVAILABLE NaT 0 1
2 HybridTopologySetupUnit-bc42239bbff74669b323c3... AVAILABLE NaT 0 1
3 HybridTopologySetupUnit-cdb0d6a759aa42beb064bb... AVAILABLE NaT 0 1
4 HybridTopologyMultiStateSimulationUnit-6df05e9... AVAILABLE 2026-10-06 17:34:13.241104 0 1
5 HybridTopologyMultiStateSimulationUnit-d12fa30... BLOCKED NaT 0 1
6 HybridTopologyMultiStateSimulationUnit-f8664b8... BLOCKED NaT 0 1
7 HybridTopologyMultiStateSimulationUnit-7acd26b... BLOCKED NaT 0 1
8 HybridTopologyMultiStateAnalysisUnit-9c2cbafed... BLOCKED NaT 0 1
9 HybridTopologyMultiStateAnalysisUnit-1757c7940... BLOCKED NaT 0 1
10 HybridTopologyMultiStateAnalysisUnit-36d32ecda... BLOCKED NaT 0 1
11 HybridTopologyMultiStateAnalysisUnit-e2c572e1c... BLOCKED NaT 0 1

Tip: You can use the update_max_tries() method to change the max_tries for all valid rows.

(Rows that are marked COMPLETED or whose tries are greater than the provided value will not be updated)

[13]:

openfe.update_max_tries(task_db=task_db, max_tries=2)

get_task_df(task_db)

[13]:
taskid status last_modified tries max_tries
0 HybridTopologySetupUnit-b11e2040225240bf97425b... COMPLETED 2026-10-06 17:34:13.240953 1 1
1 HybridTopologySetupUnit-466a9387de15407083aa5c... AVAILABLE 2026-10-06 17:34:13.276992 0 2
2 HybridTopologySetupUnit-bc42239bbff74669b323c3... AVAILABLE 2026-10-06 17:34:13.276992 0 2
3 HybridTopologySetupUnit-cdb0d6a759aa42beb064bb... AVAILABLE 2026-10-06 17:34:13.276992 0 2
4 HybridTopologyMultiStateSimulationUnit-6df05e9... AVAILABLE 2026-10-06 17:34:13.276992 0 2
5 HybridTopologyMultiStateSimulationUnit-d12fa30... BLOCKED 2026-10-06 17:34:13.276992 0 2
6 HybridTopologyMultiStateSimulationUnit-f8664b8... BLOCKED 2026-10-06 17:34:13.276992 0 2
7 HybridTopologyMultiStateSimulationUnit-7acd26b... BLOCKED 2026-10-06 17:34:13.276992 0 2
8 HybridTopologyMultiStateAnalysisUnit-9c2cbafed... BLOCKED 2026-10-06 17:34:13.276992 0 2
9 HybridTopologyMultiStateAnalysisUnit-1757c7940... BLOCKED 2026-10-06 17:34:13.276992 0 2
10 HybridTopologyMultiStateAnalysisUnit-36d32ecda... BLOCKED 2026-10-06 17:34:13.276992 0 2
11 HybridTopologyMultiStateAnalysisUnit-e2c572e1c... BLOCKED 2026-10-06 17:34:13.276992 0 2

Running the rest of a campaign#

For a campaign, a worker can repeatedly execute tasks until no work is available:

while True:
    result = worker.execute_unit(scratch="scratch")
    if result is None:
        break

In production, several independent workers can run in separate jobs on an HPC system, all operating on the same campaign, to run tasks in parallel. See the task-based execution User Guide for an example using SLURM.

Gather results#

Running the simulation units in this example would be too expensive for a tutorial notebook. For the remainder of the tutorial, we therefore use a completed Warehouse from the same small network.

We download the precomputed Warehouse from Zenodo.

[14]:

if not Path("warehouse_mcl1_small.gz").is_file():
    !curl -fLO https://zenodo.org/records/23072369/files/warehouse_mcl1_small.gz
if not Path("warehouse_mcl1_small").is_dir():
    !tar -xzf warehouse_mcl1_small.gz

A Warehouse can be reopened using FileSystemWarehouse.from_dir:

[15]:

from openfe.storage.warehouse import FileSystemWarehouse

example_wh = FileSystemWarehouse.from_dir("warehouse_mcl1_small")

The Warehouse now contains the ProtocolUnitResults produced by completed tasks.

gather_all_results reconstructs DAG-level results and returns a (ProtocolResult, ProtocolDAGResult) pair for each gathered ProtocolDAG.

For this RBFE network, these ProtocolResults correspond to individual complex or solvent legs of each edge. They are therefore leg-level free-energy estimates, not yet the final relative binding free energies.

[16]:

result_edges = example_wh.gather_all_results()

for protocol_result, dag_result in result_edges:
    name = example_wh.load_setup_tokenizable(
        dag_result.transformation_key
    ).name

    if dag_result.ok():
        print(
            f"{name}: "
            f"{protocol_result.get_estimate():.2f} ± "
            f"{protocol_result.get_uncertainty():.2f}"
        )
    else:
        print(f"{name}: failed")

INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
/Users/atravitz/micromamba/envs/openfe-notebooks/lib/python3.13/site-packages/numpy/_core/_methods.py:219: RuntimeWarning: Degrees of freedom <= 0 for slice
  ret = _var(a, axis=axis, dtype=dtype, out=out, ddof=ddof,
/Users/atravitz/micromamba/envs/openfe-notebooks/lib/python3.13/site-packages/numpy/_core/_methods.py:211: RuntimeWarning: invalid value encountered in scalar divide
  ret = ret.dtype.type(ret / rcount)
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e42f2d6e8715f91ce1dd6dd3a3b62fe9 (name: 'ligand_3')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-8f5b6a9848f63293c9b2361b51b466ab (name: 'ligand_2')
INFO:gufekey.gufe.components.smallmoleculecomponent.SmallMoleculeComponent:Partial charges are present for SmallMoleculeComponent-e5a4596e9d800367c6832564a93877f3 (name: 'ligand_1')

ligand_2_complex_ligand_3_complex: 2.48 kilocalorie_per_mole ± 0.00 kilocalorie_per_mole
ligand_2_solvent_ligand_3_solvent: 1.59 kilocalorie_per_mole ± 0.00 kilocalorie_per_mole
ligand_1_complex_ligand_2_complex: 0.39 kilocalorie_per_mole ± 0.00 kilocalorie_per_mole
ligand_1_solvent_ligand_2_solvent: 3.48 kilocalorie_per_mole ± 0.00 kilocalorie_per_mole

Analysing results with openfe gather#

Until task-based execution has its own results command, we use warehouse_to_legacy_json to write results in the same format as openfe quickrun, one JSON file per Transformation. The command-line equivalent is openfe to-legacy-json example_results/warehouse_mcl1_small/ -o results_mcl1.

[17]:

from openfe.storage.utils import warehouse_to_legacy_json

warehouse_to_legacy_json(result_edges=result_edges, out_dir="mcl1_result_jsons")

The output directory can then be passed to openfe gather, which combines the complex and solvent legs into relative binding free energies:

[18]:

!openfe gather mcl1_result_jsons --report ddg

/Users/atravitz/micromamba/envs/openfe-notebooks/lib/python3.13/pty.py:95: DeprecationWarning: This process (pid=14846) is multi-threaded, use of forkpty() may lead to deadlocks in the child.
  pid, fd = os.forkpty()

Traceback (most recent call last):
  File "/Users/atravitz/micromamba/envs/openfe-notebooks/bin/openfe", line 3, in <module>
    from openfecli.cli import main
  File "/Users/atravitz/micromamba/envs/openfe-notebooks/lib/python3.13/site-packages/openfecli/cli.py", line 35, in <module>
    @click.command(cls=OpenFECLI, name="openfe", help=_MAIN_HELP, context_settings=CONTEXT_SETTINGS)
     ~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/Users/atravitz/micromamba/envs/openfe-notebooks/lib/python3.13/site-packages/click/decorators.py", line 248, in decorator
    cmd = cls(name=cmd_name, callback=f, params=params, **attrs)
  File "/Users/atravitz/micromamba/envs/openfe-notebooks/lib/python3.13/site-packages/plugcli/cli.py", line 30, in __init__
    self._register_plugin(plugin)
    ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^
  File "/Users/atravitz/micromamba/envs/openfe-notebooks/lib/python3.13/site-packages/plugcli/cli.py", line 51, in _register_plugin
    name = plugin.name.replace('_', '-')
           ^^^^^^^^^^^
  File "/Users/atravitz/micromamba/envs/openfe-notebooks/lib/python3.13/site-packages/plugcli/plugin_management.py", line 56, in name
    return self.command.name
           ^^^^^^^^^^^^^^^^^
AttributeError: 'function' object has no attribute 'name'

Summary#

In this tutorial, we:

  • created a task-based campaign from an AlchemicalNetwork with setup_task_campaign which created the Warehouse and the TaskStatusDB

  • used a Worker to claim and execute available tasks

  • inspected how task states change during execution

  • reopened a completed Warehouse and gathered ProtocolResults with gather_all_results().

The result is a workflow in which openfe manages task dependencies and shared campaign data while workers focus on executing available tasks.