Molecular Descriptors (NaNs and Imputation)

[brifordwylie]

So recently saw a bunch of NaNs happen, we think this might be because of additional checking/logging and not because something changed in RDKit/Mordred.

from workbench.utils.chem_utils import compute_molecular_descriptors

df = DataSource("aqsol_data").pull_dataframe()
mol_df = compute_molecular_descriptors(df)

<rdkit>
WARNING Imputing MaxAbsPartialCharge replacing 102 values with mean(0.48)
WARNING Imputing BCUT2D_LOGPLOW replacing 884 values with mean(-2.16)
WARNING Imputing MinPartialCharge replacing 101 values with mean(-0.42)
WARNING Imputing MinAbsPartialCharge replacing 101 values with mean(0.27)
WARNING Imputing MaxPartialCharge replacing 102 values with mean(0.34)
WARNING Imputing BCUT2D_MRHI replacing 884 values with mean(6.28)
WARNING Imputing BCUT2D_LOGPHI replacing 884 values with mean(2.19)
WARNING Imputing BCUT2D_MWLOW replacing 884 values with mean(10.22)
WARNING Imputing BCUT2D_CHGLO replacing 884 values with mean(-2.10)
WARNING Imputing BCUT2D_MRLOW replacing 884 values with mean(0.19)
WARNING Imputing BCUT2D_CHGHI replacing 884 values with mean(2.14)
WARNING Imputing BCUT2D_MWHI replacing 884 values with mean(25.12)
<mordred>
WARNING Imputing RotRatio replacing 149 values with mean(0.22)