Hi All,

This issue came up more often.
I think it is advised always to add explicite hydrogens when calculating
qsar properties.
At one point somebody checked all cases to make sure hydrogens were removed
when this was really needed. I think in the case of rotable bonds this
should also be done. Otherwise the parameter "include terminals"= false
won't work properly. 

Cheers,

Peter

------------------------------------------------------
Specs
Kluyverweg 6
2629 HT DELFT
The Netherlands
p +31 15 2518111 (office)
p +31 15 2518139 (direct)
f +31 15 2518181
[email protected]
www.specs.net
------------------------------------------------------





------------------------------------------------------------------------------
_______________________________________________
Cdk-user mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/cdk-user

Reply via email to