Program and Python library for the validation, quality analysis and manipulation of molecular structures
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.
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