Hi Stefano, Most of the changes in 3.0 are described at https://open-babel.readthedocs.io/en/latest/UseTheLibrary/migration.html#molecule-atom-and-bond-flags. In short, OBMol::SetPartialChargesPerceived(false). The rationale for this change is described at https://github.com/openbabel/openbabel/pull/1951.
Regards, Noel On Wed, 15 Sept 2021 at 18:11, Stefano Forli <fo...@scripps.edu> wrote: > Hi, > > I'm cleaning up some of our code that was written for v.2 and I found > something I don't know how to port to the new version. > When assigning Gasteiger charges, it was possible to force the > recalculation from scratch for molecules that already had charges by using > the method OBMol::UnsetPartialChargesPerceived() > > The method is still listed in the comments in molchrg.cpp, but it's not in > the OBMol anymore. > I've tried looking for alternatives, possibly using the OBMol::UnsetFlag() > method, but no luck. > > Any suggestions? > > Thank you! > > S > > > -- > > Stefano Forli, PhD > > Associate Professor > Dept. of Integrative Structural > and Computational Biology, MB-112A > Scripps Research > 10550 North Torrey Pines Road > La Jolla, CA 92037-1000, USA. > > tel: +1 (858)784-2055 > email: fo...@scripps.edu > https://forlilab.org > > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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