schrodinger.application.combiglide.corehop module

This module contains classes and functions for Core Hopping.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.combiglide.corehop.SubstCoreDatabase(database_fname)

This class can be used to calculate substitution scores, where a core hopping database has been used to generate passed ligands.

frag_handle = None

get_subst_score(st)

Query the database using the provided Structure to attain a subst score.