Hi all,
I try to screen one molecular database using L5 filtering. And I find
the HBA1 not HBA2 is used in L5. So the HBA1 and HBA2 are tested using
methanol as a case.
babel methanol.sdf --append HBA1 -osmi
output result:
CO5
babel methanol.sdf --append HBA2 -osmi
output result:
CO 1
For HBA1 case, the hydrogen atoms are seemingly regarded as hydrogen bond
acceptor. I doubt whether this is right.
According to the reference
(https://en.wikipedia.org/wiki/Lipinski%27s_rule_of_five), HBA2 should be used
in L5 filtering. Would you like to give me some help about this? Thanks in
advance!
Best Regards
Duan Baogen
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