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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 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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mollib-1.0.9-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 (768.7 kB) Copy SHA256 hash SHA256 Wheel cp27
mollib-1.0.9-cp27-cp27m-manylinux1_i686.whl (958.0 kB) Copy SHA256 hash SHA256 Wheel cp27
mollib-1.0.9-cp27-cp27m-manylinux1_x86_64.whl (1.0 MB) Copy SHA256 hash SHA256 Wheel cp27
mollib-1.0.9-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 (752.3 kB) Copy SHA256 hash SHA256 Wheel cp34
mollib-1.0.9-cp34-cp34m-manylinux1_i686.whl (986.5 kB) Copy SHA256 hash SHA256 Wheel cp34
mollib-1.0.9-cp34-cp34m-manylinux1_x86_64.whl (1.0 MB) Copy SHA256 hash SHA256 Wheel cp34
mollib-1.0.9-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 (752.4 kB) Copy SHA256 hash SHA256 Wheel cp35
mollib-1.0.9-cp35-cp35m-manylinux1_i686.whl (981.6 kB) Copy SHA256 hash SHA256 Wheel cp35
mollib-1.0.9-cp35-cp35m-manylinux1_x86_64.whl (1.0 MB) Copy SHA256 hash SHA256 Wheel cp35
mollib-1.0.9-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 (756.3 kB) Copy SHA256 hash SHA256 Wheel cp36
mollib-1.0.9-cp36-cp36m-manylinux1_i686.whl (991.7 kB) Copy SHA256 hash SHA256 Wheel cp36
mollib-1.0.9-cp36-cp36m-manylinux1_x86_64.whl (1.0 MB) Copy SHA256 hash SHA256 Wheel cp36

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