Package schrodinger :: Package application :: Package combiglide :: Module corehop :: Class SubstCoreDatabase

Class SubstCoreDatabase

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

Instance Methods

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__init__(self, database_fname)
The class is initialized with the database used for core hopping, then it is queried with ligands which that core hopping run produced.

get_subst_score(self, st)
Query the database using the provided Structure to attain a subst score.

Class Variables

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frag_handle = None
hash(x)