https://github.com/unixjunkie/smi2sdf3d

3D diverse conformers generation using rdkit
https://github.com/unixjunkie/smi2sdf3d

3d chemoinformatics conformer ligand python-script rdkit sdf smi smiles

Last synced: 13 days ago
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3D diverse conformers generation using rdkit

• Host: GitHub
• URL: https://github.com/unixjunkie/smi2sdf3d
• Owner: UnixJunkie
• License: gpl-3.0
• Created: 2017-06-13T01:18:12.000Z (over 7 years ago)
• Default Branch: master
• Last Pushed: 2022-03-10T01:33:41.000Z (over 2 years ago)
• Last Synced: 2024-11-01T01:42:25.274Z (20 days ago)
• Topics: 3d, chemoinformatics, conformer, ligand, python-script, rdkit, sdf, smi, smiles
• Language: Python
• Homepage:
• Size: 34.2 KB
• Stars: 22
• Watchers: 3
• Forks: 12
• Open Issues: 4
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# smi2sdf3d

3D diverse conformers generation using rdkit

Algorithm and parameters come from:

    @article{DBLP:journals/jcisd/EbejerMD12,

      author    = {Jean{-}Paul Ebejer and Garrett M. Morris and

                   Charlotte M. Deane},

      title     = {Freely Available Conformer Generation Methods:

                   How Good Are They?},

      journal   = {Journal of Chemical Information and Modeling},

      volume    = {52},

      number    = {5},

      pages     = {1146--1158},

      year      = {2012},

      url       = {https://doi.org/10.1021/ci2004658},

      doi       = {10.1021/ci2004658},

    }