subject:"Re\: \[Open Babel\] protonation and structure normalization"

Re: [Open Babel] protonation and structure normalization

2010-09-09 Thread david.lagorce

> openbabel command line, it would seem that the results are different > from those obtained with the AddHydrogens() method embedded in the pybel > library, with the correctforpH option. >Well yes, if you're comparing AddHydrogens() with and without correctForPH, then the results are >different.

Re: [Open Babel] protonation and structure normalization

2010-09-06 Thread Geoffrey Hutchison

> openbabel command line, it would seem that the results are different > from those obtained with the AddHydrogens() method embedded in the pybel > library, with the correctforpH option. Well yes, if you're comparing AddHydrogens() with and without correctForPH, then the results are different.