schrodinger.application.pathfinder.aligner module

This file contains classes to align structures generated during reaction-based enumeration (namely, through combinatorial_synthesis.py and auto_reaction_enum.py).

class schrodinger.application.pathfinder.aligner.AlignedMolStructureGenerator

Bases: object

Stateful helper class used to align all products by user-specified frozen atoms. Aligns all products to the first product generateAlignedStructure is called on (the first structure is automatically aligned to itself).

__init__()

generateAlignedStructure(product)

Parameters

product (rdkit.Chem.rdchem.Mol) – synthesized product to generate structure for

Returns

aligned structure

Return type

schrodinger.structure.Structure