molecules-enumerate

Installation

conda env create -f environment.yml

python3 generate.py --types alkane --n_heavy 15
python3 export.py --n_heavy 1 15

Name		Name	Last commit message	Last commit date
Latest commit History 4 Commits
enumerator		enumerator
LICENSE		LICENSE
README.md		README.md
environment.yml		environment.yml
export.py		export.py
generate.py		generate.py