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