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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 crystal structures.
The analysis of partial alignment data with residual dipolar coupling (RDC) and residual anisotropic chemical shift (RACS, a.k.a RCSA) data.
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