search

ikmckenz / target-pred-py

A simple machine learning model for small-molecule target prediction in Python.
GNU General Public License v3.0
18 stars 8 forks source link

ChEMBL conflicting single bond directions #6

Open ikmckenz opened 5 years ago

ikmckenz commented 5 years ago

When we moved to ChEMBL 25, we now have some warning messages when creating features. 

[19:09:09] Conflicting single bond directions around double bond at index 5.
[19:09:09]   BondStereo set to STEREONONE and single bond directions set to NONE.

Should investigate these and perhaps set our feature generation to remove data that causes warnings.