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UnixJunkie / molenc

MolEnc: a molecular encoder using rdkit and OCaml.
BSD 3-Clause "New" or "Revised" License
19 stars 2 forks source link

preserve stereo chemistry upon fragmentation #104

Closed UnixJunkie closed 3 years ago

UnixJunkie commented 3 years ago

needs a more complex atom typing scheme

UnixJunkie commented 3 years ago

should be OK for stereo centers (but maybe more tests needed). To do for stereo bonds.

UnixJunkie commented 3 years ago

done, at least for simple stereo bonds