shihchengli/RDMC

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

Reaction Data and Molecular Conformer

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:

• Generate Atom Map for Reactions
• Handle molecule from/to XYZ
• Parse QM Results

Requirements

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