Extract descriptors

1) Choose molecules dataset *

From DDB From file (.zip, help)

 

2) Select descriptor types *

NNSCORE LIGSCORE DPOCKET RFSCORE
SMINA AUTODOCK41 PADEL ECFP
REPAST RETEST DSX* GOLD
CYSCORE XSCORE AFFISCORE CHEMGAUSS

*The last six descriptor types are disabled due to licensing restrictions.
 

3) Descriptor files

Email results to * Make data public? Yes, share the knowledge
Save in DDB under name Description