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Smi2sdf3d

3D diverse conformers generation using rdkit

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/learn @UnixJunkie/Smi2sdf3d
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Quality Score

0/100

Supported Platforms

Universal

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},
}

Related Skills

View on GitHub
GitHub Stars23
CategoryDevelopment
Updated11mo ago
Forks12

Languages

Python

Security Score

87/100

Audited on Apr 8, 2025

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