Supporting Functions

This module defines functions for using compounds from the PDB and elsewhere.

calc2DSimilarity(smiles1, smiles2)[source]

Calculate 2D similarity using Morgan Fingerprints

Parameters:
  • smiles1 (str, PDBLigandRecord) – first SMILES string or PDBLigandRecord containing one
  • smiles2 (str, PDBLigandRecord) – second SMILES string or PDBLigandRecord containing one