deeporigin.drug_discovery.rbfe¶
This module encapsulates methods to run RBFE and show RBFE results on Deep Origin.
The RBFE object instantiated here is contained in the Complex class is meant to be used within that class.
Classes¶
Bases: WorkflowStep
class to handle RBFE-related tasks within the Complex class.
Objects instantiated here are meant to be used within the Complex class.
Functions¶
get_results()
Fetch RBFE results and return in a dataframe.
This method returns a dataframe showing the results of RBFE runs associated with this simulation session. The ligand file name, SMILES string and ΔΔG are shown.
run_end_to_end(*, ligand1_id: str, ligand2_id: str)
Run end-to-end ABFE run on a pair of ligands.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
ligand1_id
|
str
|
ID of ligand 1 |
required |
ligand2_id
|
str
|
ID of ligand 2 |
required |
show_results()
Show RBFE results in a dataframe.
This method returns a dataframe showing the results of RBFE runs associated with this simulation session. The ligand file name, 2-D structure, and ΔΔG are shown.