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molecule-generator-collection / ChemTSv2

Refined and extended version of ChemTS

https://molecule-generator-collection.github.io/ChemTSv2

MIT License

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Dev #16

Closed inter-info-lab closed 2 years ago

inter-info-lab commented 2 years ago

I have modified and added the followings:

fixed qsub parallel bugs.
added neutralization option in misc/utils.py.
added aromatic_ring_filter and no_charge_filter.
extended ring_size_filter.
modified settings