A light-weight software package with expertise in handling Reaction Data and Molecular (including transitions states) Conformers.
Project description
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:
Requirements
- python
- numpy
- scipy
- rdkit
- openbabel
- py3dmol
- ase
- networkx
- matplotlib
- cclib
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Source Distribution
RDMC-0.1.1.tar.gz
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RDMC-0.1.1-py3-none-any.whl
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