drugforge.docking.analysis

Functions

calculate_rmsd_openeye(reference_ligand, ...)	Calculate the root-mean-square deviation (RMSD) between the coordinates of two OpenEye molecules.
calculate_tanimoto_oe(refmol, fitmol[, ...])	Calculate the Tanimoto coefficient between two molecules using OpenEye's shape toolkit.
get_good_score(score)	The idea here is that given an array from a DataFrame, x, that is a particular score type, there should be a single function that will tell you whether we think this score is "good" or not.
load_dataframes(input_dir)	Load csv files from an input directory
write_all_rmsds_to_reference(ref_mol, ...)	Calculates the RMSD between a reference molecule and a list of docked molecules, and saves the results to a .npy file.

Classes

DockingDataset(pkl_fn, dir_path)
DockingResults([csv_path, df, column_names])	This is a class to parse docking results from a csv file.
TanimotoType(value)	Enum for the different types of Tanimoto coefficients that can be calculated.