schrodinger.application.transforms.tugalign module

class schrodinger.application.transforms.tugalign.TugAlignLigands(alignment_settings: tug_align.AlignmentParams, reference_structure: Structure, receptor_structure: Optional[Structure] = None)

Bases: PTransform

A PTransform that aligns ligands using the TUG alignment algorithm.

Parameters:

• alignment_settings – Settings for the alignment process.

• reference_structure – The reference structure to align against.

• receptor_structure – Optional receptor structure to consider during alignment.

__init__(alignment_settings: tug_align.AlignmentParams, reference_structure: Structure, receptor_structure: Optional[Structure] = None)

expand(pcoll)