Molecule_rxn is a python package used for generating possible intermediates from molecules in a brute-force way. SMILES notation can be generated from ASE trajectory file and graph representation.
- Create conda environment and install
RDkit:conda create -n molecule_rxn -c rdkit/label/beta rdkit - Activate conda environment:
conda activate molecule_rxn - Install dependencies:
- imolecule:
pip install imolecule - networkx:
pip install networkx - ASE:
pip install --upgrade --user ase
- imolecule:
- Install
molecule_rxn:pip install git+https://github.com/cchang373/molecule_rxn.git
See example.py