schrodinger.pipeline.stages.canvas module

This module contains stages for running Canvas calculations.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.pipeline.stages.canvas.Canvas2DSimilarityStage(*args, **kwargs)

Bases: schrodinger.pipeline.stage.Stage

This stage calculates a similarity score for each input ligand. The simularity score is based on Canvas 2D fingerprints, and the reference ligand is the “query” structure.

This stage is used by Data Fusion workflow (data_fusion_backend.py).

STAGE: Canvas 2D FingePrints stage

Input 1: Query structure Input 2: Ligand structures to screen Output 1: Resulting structures with similarity scores

operate()

The only overridden & required method in this class. Called by the Pipeline to run this stage’s main code.