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verified publisher icon UnixJunkie

use a more precise atom typing scheme

Open UnixJunkie opened this issue 1 year ago • 1 comments

check that it does not impact the distribution matching property

cf. atom typing schemes in molenc's rdkit_wrapper.py

UnixJunkie avatar Aug 05 '24 03:08 UnixJunkie

maybe automate via a script the calculation of phys-chem properties for the ChEMBL 100k subset and generated molecules from it; then calculation of histograms for each property

UnixJunkie avatar Aug 06 '24 06:08 UnixJunkie