Mollib

Mollib is a unified command-line program and Python library for the validation, quality analysis and manipulation of molecular structures with an emphasis on biophysical analysis. Mollib is built on a plugin framework to easily add new tools to manipulate and analyze structures and data, which can then be combined and cross-validated.

It includes tools for:

The processing and protonation of molecules.
The analysis of hydrogen bonds and hydrogen bond quality compared to the highest-resolution PDB structures. Hydrogen bonds are classified based on their acceptor-donor residues and Ramachandran angles
The measurement of geometries within molecules as well as the reporting and classification of Ramachandran angles.
The analysis partial alignment NMR data with residual dipolar coupling (RDC) and residual anisotropic chemical shift (RACS, a.k.a RCSA) data.

Getting Started

Mollib can be installed through pip.

$ pip install mollib

General Information

Documentation: The mollib documentation (html | pdf) is generously hosted by readthedocs.

Source code: https://github.com/jlorieau/mollib

Issue Tracker: https://github.com/jlorieau/mollib/issues