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Experimental version of Open Babel with novel .pdbt format. Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

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rquiroga7/openbabel

 
 

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GitHub releaseDownload Open BabelTravis CIGoogle Scholar Citations

Testing new format .pdbt files for use in 2Vinardo scoring function,implemented in smina, a fork of Autodock Vina.

Open Babel is a chemical toolbox designed to speak the many languagesof chemical data. It's an open, collaborative project allowing anyoneto search, convert, analyze, or store data from molecular modeling,chemistry, solid-state materials, biochemistry, or related areas.

  • Ready-to-use programs, and complete programmer's toolkit
  • Read, write and convert over 90 chemical file formats
  • Filter and search molecular files using SMARTS and other methods
  • Generate 2D and 3D coordinates for SMILES, InChI and other formats
  • Supports molecular modeling, cheminformatics, bioinformatics,organic chemistry, inorganic chemistry, solid-state materials,nuclear chemistry...

Open Babel is distributed under the GNU General Public License (GPL).This program is free software; you can redistribute it and/or modifyit under the terms of the GNU General Public License as published bythe Free Software Foundation version 2 of the License. Full detailscan be found in the file "COPYING" which should be included in yourdistribution.

For more information, check theOpen Babel website.

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Experimental version of Open Babel with novel .pdbt format. Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

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  • C++64.0%
  • C32.2%
  • Python2.0%
  • SWIG0.6%
  • CMake0.6%
  • HTML0.2%
  • Other0.4%

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