API Documentation

opencadd

opencadd A Python library for structural cheminformatics

opencadd.structure.core

Core objects used across the library

opencadd.structure.superposition

Superposition engines

opencadd.structure.superposition.api

Defines easy programmatic access for any entry point

opencadd.structure.superposition.cli

Command Line Interface for opencadd

opencadd.structure.superposition.engines.base

Base class for all the superposition engines.

opencadd.structure.superposition.engines.mda

Aligner based on MDAnalysis' superposition algorithms.

opencadd.structure.superposition.engines.mmligner

MMLigner (Collier et al., 2017) works by minimizing the ivalue of the alignment.

opencadd.structure.superposition.engines.theseus

Theseus superposes a set of macromolecular structures simultaneously using the method of maximum like-lihood (ML), rather than the conventional least-squares criterion.

opencadd.structure.superposition.sequences

Utilities for sequence alignment

opencadd.utils

Useful utilities used across the library