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Project 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*.

Mollib includes tools for:

- The :ref:`processing <process-command>` and protonation of
molecules.
- The analysis of :ref:`hydrogen bonds <hbonds-command>` 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 :ref:`measurement <measure-command>` 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 :ref:`partial alignment <pa-command>` data with residual
dipolar coupling (RDC) and residual anisotropic chemical shift (RACS, a.k.a
RCSA) data.


Release History

Release History

This version
History Node

1.0.5

History Node

1.0.4

History Node

1.0.2

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File Name & Checksum SHA256 Checksum Help Version File Type Upload Date
mollib-1.0.5-cp27-cp27m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl (755.2 kB) Copy SHA256 Checksum SHA256 cp27 Wheel Aug 17, 2017
mollib-1.0.5-cp27-cp27m-manylinux1_i686.whl (955.5 kB) Copy SHA256 Checksum SHA256 cp27 Wheel Aug 17, 2017
mollib-1.0.5-cp27-cp27m-manylinux1_x86_64.whl (996.7 kB) Copy SHA256 Checksum SHA256 cp27 Wheel Aug 17, 2017
mollib-1.0.5-cp34-cp34m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl (744.8 kB) Copy SHA256 Checksum SHA256 cp34 Wheel Aug 17, 2017
mollib-1.0.5-cp34-cp34m-manylinux1_i686.whl (985.3 kB) Copy SHA256 Checksum SHA256 cp34 Wheel Aug 17, 2017
mollib-1.0.5-cp34-cp34m-manylinux1_x86_64.whl (1.0 MB) Copy SHA256 Checksum SHA256 cp34 Wheel Aug 17, 2017
mollib-1.0.5-cp35-cp35m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl (743.7 kB) Copy SHA256 Checksum SHA256 cp35 Wheel Aug 17, 2017
mollib-1.0.5-cp35-cp35m-manylinux1_i686.whl (977.0 kB) Copy SHA256 Checksum SHA256 cp35 Wheel Aug 17, 2017
mollib-1.0.5-cp35-cp35m-manylinux1_x86_64.whl (1.0 MB) Copy SHA256 Checksum SHA256 cp35 Wheel Aug 17, 2017
mollib-1.0.5-cp36-cp36m-macosx_10_6_intel.macosx_10_9_intel.macosx_10_9_x86_64.macosx_10_10_intel.macosx_10_10_x86_64.whl (747.2 kB) Copy SHA256 Checksum SHA256 cp36 Wheel Aug 17, 2017
mollib-1.0.5-cp36-cp36m-manylinux1_i686.whl (986.3 kB) Copy SHA256 Checksum SHA256 cp36 Wheel Aug 17, 2017
mollib-1.0.5-cp36-cp36m-manylinux1_x86_64.whl (1.1 MB) Copy SHA256 Checksum SHA256 cp36 Wheel Aug 17, 2017

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