/RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.

Primary LanguageJupyter NotebookMIT LicenseMIT

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Reaction Data and Molecular Conformer

Documentation CI codecov Anaconda Cloud PyPI MIT license

A light-weight software package with expertise in handling Reaction Data and Molecular (including transitions states) Conformers.

The package can be easily installed with conda or mamba

conda install -c xiaoruidong rdmc

For detailed APIs, please check the documentation.

Demos

Feel free to check demos in the ipython/, some of them are also available on the Google Colab:

Requirements

  • python
  • numpy
  • scipy
  • rdkit
  • openbabel
  • py3dmol
  • ase
  • networkx
  • matplotlib
  • cclib