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