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)

Bases: object

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

frag_handle = None

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


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

class schrodinger.application.combiglide.corehop.AttachmentPoint(from_anum, to_anum, name='', atnum=999, numbonds=999, fcharge=999)

Bases: object

Class to map attachment point parameters to the coresponding rows in the ‘m_attachment’ maestro block. Used to write attachment blocks for core hopping.

__init__(from_anum, to_anum, name='', atnum=999, numbonds=999, fcharge=999)

Creates a dictionary object for which each key corresponds to a column in the ‘m_attachment’ attachment block used to specify core hopping attachment points.


dictionary for block_data to easily append a row to ‘m_attachment’ with.

Return type


schrodinger.application.combiglide.corehop.write_attachment_block(st, attachments)

Writes the attachment points specified for a core hopping job to the template core structure for downstream consumption.