Dear OpenBabel users, I wanted to use the AddHydrogens() method from Python, and things work fine if I create an OBMol object by reading in a file, but it crashes with a segmentation fault if I used it as in the example below. I tried it on different machines:
(1) Python 2.7.9 OpenBabel git:d56a5d compiled with gcc 5.1.0 or OpenBabel 2.3.2 compiled with gcc 4.9.2 (2) Python 2.7.10 OpenBabel git:d56a5d compiled with gcc 4.8 An example interactive session: ~~~ In [1]: import openbabel as ob In [2]: obmol = ob.OBMol() In [3]: obatom = obmol.NewAtom() In [4]: obatom.SetAtomicNum(6) In [5]: obatom.SetVector(1.0, 1.0, 1.0) In [6]: obmol.NumAtoms() Out[6]: 1 In [7]: obmol.AddHydrogens() Out[7]: True In [8]: obmol.NumAtoms() Out[8]: 5 In [9]: obatom2 = obmol.GetAtom(2) In [10]: obatom2.GetAtomicNum() Out[10]: 1 In [11]: obatom2.GetAtomicMass() Out[11]: 1.00794 In [12]: obatom2.GetX() Segmentation fault ~~~ Any suggestions why this may happen? Thanks very much in advance! Best regards, Peng ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
