schrodinger.structutils.markush_enumerate module¶
Support for “R-group” enumeration as in ENUM-108.
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class
schrodinger.structutils.markush_enumerate.
PlaceHolder
(group_id, atom, bonds)¶ Bases:
tuple
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__contains__
¶ Return key in self.
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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__len__
¶ Return len(self).
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atom
¶ Alias for field number 1
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bonds
¶ Alias for field number 2
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count
()¶ Return number of occurrences of value.
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group_id
¶ Alias for field number 0
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index
()¶ Return first index of value.
Raises ValueError if the value is not present.
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schrodinger.structutils.markush_enumerate.
get_placeholders
(st, groups=None)¶ Gathers placeholders metadata.
Parameters: - st (
schrodinger.structure.Structure
) – Structure. - groups – Dictionary that maps placeholder atom indices onto
their group IDs. If
None
, regard atoms that carry the “GROUP_ID_PROP” property as “placeholders”.
Returns: List of the placeholders records.
Return type: list(PlaceHolder)
Raises: ValueError if something about
st
looks not right.- st (
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schrodinger.structutils.markush_enumerate.
get_attachment_points
(st)¶ Returns ordered list of attachment points in
st
. The order is either based upon atom labels (“ATTACHMENT_PROP”, if available) or decided by the bond order and the peer atom atomic number.Returns: List of atoms. Return type: list(int)
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class
schrodinger.structutils.markush_enumerate.
Scaffold
(st, groups=None)¶ Bases:
object
Holds reference to the “scaffold” structure. Knows how to join R-groups to the core.
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__init__
(st, groups=None)¶ Parameters: groups (dict(int, int) or None) – Dictionary that maps atom indices onto “group IDs”. If None
, use “GROUP_ID_PROP” to identify the “placeholder” atoms.
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fragmentIDs
¶ Returns set of fragment IDs.
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populate
(fragments)¶ Replaces placeholders with fragments.
Parameters: fragments (dict(int, schrodinger.structure.Structure
)) – Indexable that maps fragment IDs onto structures.
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schrodinger.structutils.markush_enumerate.
validate_fragment
(st)¶ Parameters: st ( schrodinger.structure.Structure
) – Structure.Raises: ValueError if there is no attachment points.
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schrodinger.structutils.markush_enumerate.
validate_scaffold
(st)¶ Parameters: st ( schrodinger.structure.Structure
) – Structure.Raises: ValueError if there is no placeholders.
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schrodinger.structutils.markush_enumerate.
convert_fragment_from_v3000
(st)¶ Converts fragment metadata from MDL V3000 conventions to the ones expected by this module.
Parameters: st ( schrodinger.structure.Structure
) – Structure.Raises: ValueError if something goes wrong.
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schrodinger.structutils.markush_enumerate.
convert_scaffold_from_v3000
(st)¶ Converts scaffold metadata from MDL V3000 conventions to the ones expected by this module.
Parameters: st ( schrodinger.structure.Structure
) – Structure.
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class
schrodinger.structutils.markush_enumerate.
FragmentReader
(filename, logger=None)¶ Bases:
object
Reads structures from file, skips “invalid” (in context of ENUM-108) fragments.
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__init__
(filename, logger=None)¶ Initialize self. See help(type(self)) for accurate signature.
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schrodinger.structutils.markush_enumerate.
read_scaffold
(filename)¶ Reads scaffold from file.
Parameters: filename (str) – File name. Returns: Scaffold instance. Return type: Scaffold
Raises: ValueError on errors.
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class
schrodinger.structutils.markush_enumerate.
FragmentsIterator
(sources, random=None)¶ Bases:
object
Iterator over Cartesian product of fragment collections.
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__init__
(sources, random=None)¶ Parameters: - sources (list of list) – List of [iterable over fragments, id1, id2, …] lists
(see
r_group_enumerate.parse_rgroups
). - random (None or int) – If None, enumerate sequentially. If integer, enumerate
randomly using
random
as a seed.
- sources (list of list) – List of [iterable over fragments, id1, id2, …] lists
(see
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class
schrodinger.structutils.markush_enumerate.
VirtualLibrary
(scaffold, sources, random=None, logger=None)¶ Bases:
object
Implements common intended use case logic.
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__init__
(scaffold, sources, random=None, logger=None)¶ Parameters: - scaffold (
Scaffold
) – Scaffold. - sources (list of list) – List of [iterable over fragments, id1, id2, …] lists
(see
r_group_enumerate.parse_rgroups
). Or list of [filename, id1, id2, …] lists. - random (None or int) – If None, enumerate sequentially. If integer, enumerate
randomly using
random
as a seed.
- scaffold (
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