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Mariewelt / OpenChem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
https://mariewelt.github.io/OpenChem/
MIT License
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Use SELFIES instead of SMILES as your input format #19

Open UnixJunkie opened 4 years ago

UnixJunkie commented 4 years ago

Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation https://iopscience.iop.org/article/10.1088/2632-2153/aba947

isayev commented 4 years ago

Feel free to implement and submit PR. When I check last time they had no support for hypervalent atoms like sulphur and phosphorus

On Tue, Nov 24, 2020 at 01:00 Francois Berenger notifications@github.com wrote:

Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation https://iopscience.iop.org/article/10.1088/2632-2153/aba947

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UnixJunkie commented 4 years ago

Feel free to submit an issue to them about missing features.