an automatic reaction network generator for reactive molecular dynamics simulation
LGPL-3.0 License
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Published by njzjz almost 6 years ago
Published by njzjz almost 6 years ago
Published by njzjz over 6 years ago
Published by njzjz over 6 years ago
Published by njzjz over 6 years ago
fix a bug
Published by njzjz over 6 years ago
fix a bug
Published by njzjz over 6 years ago
fix a bug
Published by njzjz over 6 years ago
fix several bugs
Published by njzjz over 6 years ago
Installation:
Before installation you need to get conda first.
$ conda install -c njzjz -c openbabel -c rdkit -c omnia reacnetgenerator
If you install ReacNetGenerator with pip, you must install RDKit and OpenBabel on your own.
$ pip install reacnetgenerator