Datasets:

jglaser

/

binding_affinity

like 14

Hi @jglaser ,

Thanks for putting togehter all these datasets!

I wonder for these columns, what is the difference:

• smiles vs smiles_can
• affinity_uM vs affinity

Thanks a lot!

hi, did you figure out?

Hi,

smiles: raw SMIlES
smiles_can: smiles in canonical order
affinity_uM: Ki/Kd/IC50 in micro (mu) Molar
affinity: dimensionless affinity (centered and divided by standard deviation of dataset)

Best,
Jens