Script to perform reactions on molecules using RDKIT
Requirements:
- RDKIT, http://www.rdkit.org
pip install git+https://github.com/3D-e-Chem/rdkit-react.git
react --smarts reactions.smarts input.sd output.sd
| Name | Name | Last commit date | ||
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Script to perform reactions on molecules using RDKIT
Requirements:
pip install git+https://github.com/3D-e-Chem/rdkit-react.git
react --smarts reactions.smarts input.sd output.sd