schrodinger.application.combiglide.corehop module¶
This module contains classes and functions for Core Hopping.
Copyright Schrodinger, LLC. All rights reserved.
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class
schrodinger.application.combiglide.corehop.
SubstCoreDatabase
(database_fname)¶ Bases:
object
This class can be used to calculate substitution scores, where a core hopping database has been used to generate passed ligands.
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frag_handle
= None¶
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__init__
(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.
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get_subst_score
(st)¶ Query the database using the provided Structure to attain a subst score.
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