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.
Mollib 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 statistical analysis and comparison of structures to high-resolution
The analysis of partial alignment data with residual dipolar coupling (RDC)
and residual anisotropic chemical shift (RACS, a.k.a RCSA) data.