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