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.
Feel free to check demos in the ipython/, some of them are also available on the Google Colab:
- python
- numpy
- scipy
- rdkit
- openbabel
- py3dmol
- ase
- networkx
- matplotlib
- cclib