Supporting Functions

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

prody.compounds.functions.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