molenc_gpr.py - Githubissues

UnixJunkie / molenc

MolEnc: a molecular encoder using rdkit and OCaml.

BSD 3-Clause "New" or "Revised" License

19 stars 2 forks source link

Closed UnixJunkie closed 2 months ago

UnixJunkie commented 2 months ago

Get inspiration from molenc_rfr.py for the CLI. Cf. fp_bench for some code.

UnixJunkie commented 2 months ago

done