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cchang373 authored Oct 7, 2021
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Molecule_rxn is a python package used for generating possible intermediates from molecules in a recursive and brute-force way. SMILES notation can be generated from ASE trajectory file and graph representation. EC_fp enables cutomized variants for atoms in Morgan Fingerprinting.

## Installation
- Create conda environment and install `RDkit`: `conda create -n molecule_rxn -c rdkit/label/beta rdkit`
- Create conda environment and install `RDkit`: `conda create -n molecule_rxn -c rdkit/label/beta rdkit python=3.6`
- Activate conda environment: `conda activate molecule_rxn`
- Install dependencies:
- imolecule: `pip install imolecule`
- networkx: `pip install networkx`
- ASE: `pip install --upgrade --user ase`
- Open Babel: `conda install -c conda-forge openbabel`
- Install `molecule_rxn`: `pip install git+https://github.com/cchang373/molecule_rxn.git`

## Usage
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