Metadata-Version: 2.0
Name: mollib
Version: 1.0.9
Summary: UNKNOWN
Home-page: http://mollib.readthedocs.io/en/latest/
Author: Justin L Lorieau
Author-email: UNKNOWN
License: GPLv3
Download-URL: https://pypi.python.org/pypi/mollib/
Platform: any
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: C
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Dist: configparser
Requires-Dist: numpy
Requires-Dist: scipy

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.


