Mollib

Mollib


Synopsis

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

Description

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.

URL

https://github.com/jlorieau/mollib/

Versions

NMRbox Version Software Version
No VMs yet!

Keywords

    No keywords recorded for this software package yet.