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

__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.

get_subst_score(st)

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

__class__

alias of builtins.type

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.combiglide.corehop', '__doc__': '\n This class can be used to calculate substitution scores, where a core\n hopping database has been used to generate passed ligands.\n ', 'frag_handle': None, '__init__': <function SubstCoreDatabase.__init__>, 'get_subst_score': <function SubstCoreDatabase.get_subst_score>, '__dict__': <attribute '__dict__' of 'SubstCoreDatabase' objects>, '__weakref__': <attribute '__weakref__' of 'SubstCoreDatabase' objects>})

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.combiglide.corehop'

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__weakref__

list of weak references to the object (if defined)