ProtoCaller.Ensemble.rst

ProtoCaller.Ensemble package

This package is the core of ProtoCaller. Here you will find the ~ProtoCaller.Ensemble.Ligand.Ligand class, which is used to handle ligand protonation and parametrisation, the :class:`~ProtoCaller.Ensemble.Protein.Protein` class, which handles the complicated and multi-faceted process of protein preparation, the :class:`~ProtoCaller.Ensemble.Perturbation.Perturbation` and :class:`~ProtoCaller.Ensemble.PerturbationList.PerturbationList` classes, which handle ligand mapping and ligand alignment and finally the ~ProtoCaller.Ensemble.Ensemble class, which bundles all of the above together to enable high-throughput parametrised input file generation.

Some good uses of these classes have been demonstrated in the Examples section.

Submodules

ProtoCaller.Ensemble.Ligand ProtoCaller.Ensemble.Perturbation ProtoCaller.Ensemble.PerturbationList ProtoCaller.Ensemble.Protein

Module contents

ProtoCaller.Ensemble