Hi, I'm trying to make a copy of a molecule to be processed, while keeping the original intact. I've found a suggestion from Noel[1]:
myCopyMol = pybel.ob.OBMol(mol.OBMol) but, as I suspected, this doesn't guarantee that the same internal structure is conserved, in particular for what concerns bond id's (and atom id's, I assume), as from the following code: b1 = mol.OBMol.GetBond(bondIndex) b2 = myCopyMol.GetBond(bondIndex) atomSet1 = set( b1.GetBeginAtomIdx(), b1.GetEndAtomIdx() ) atomSet2 = set( b2.GetBeginAtomIdx(), b2.GetEndAtomIdx() ) atomSet1 == atomSet2 # False Is there a more robust method already available, or I should implement my own to guarantee that properties I'm interested in are conserved? Thanks! Stefano [1] http://forums.openbabel.org/Loss-of-precision-when-copying-pybel-Molecule-tp4656097p4656098.html -- View this message in context: http://forums.openbabel.org/Copy-molecule-Python-tp4657383.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Start Your Social Network Today - Download eXo Platform Build your Enterprise Intranet with eXo Platform Software Java Based Open Source Intranet - Social, Extensible, Cloud Ready Get Started Now And Turn Your Intranet Into A Collaboration Platform http://p.sf.net/sfu/ExoPlatform _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
