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use a more precise atom typing scheme #24

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UnixJunkie opened this issue Aug 5, 2024 · 1 comment
Open

use a more precise atom typing scheme #24

UnixJunkie opened this issue Aug 5, 2024 · 1 comment
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enhancement New feature or request prio-02 tests-needed

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check that it does not impact the distribution matching property

cf. atom typing schemes in molenc's rdkit_wrapper.py
@UnixJunkie UnixJunkie self-assigned this Aug 5, 2024
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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

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enhancement New feature or request prio-02 tests-needed
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