MolecularDiffusion.utils.shepherd_score.extract_profiles

Convenience module to hold functions used to extract interaction profiles.

Functions

get_electrostatic_potential(→ numpy.ndarray)

Get the electrostatic potential (ESP) at each surface point.

Module Contents

MolecularDiffusion.utils.shepherd_score.extract_profiles.get_electrostatic_potential(mol: rdkit.Chem.Mol, partial_charges: numpy.ndarray, surf_pos: numpy.ndarray) → numpy.ndarray

Get the electrostatic potential (ESP) at each surface point.

Parameters:

  • mol (rdkit.Chem.Mol object with a conformer)

  • partial_charges (np.ndarray (N,) atom-mapped to the mol object)

  • surf_pos (np.ndarray (M,3) sampled surface positions)

Return type:

np.ndarray (M,) electrostatic potential at each surface point