Re: [OpenBabel-Devel] Connecting Molecular Fragments from Separate OBMol Structures (C++)

2013-12-16 Thread Nicholas.Browning
still in need of a solution. -- View this message in context: http://forums.openbabel.org/Connecting-Molecular-Fragments-from-Separate-OBMol-Structures-C-tp4657054p4657067.html Sent from the openbabel-devel mailing list archive at Nabble.com.

Re: [OpenBabel-Devel] Connecting Molecular Fragments from Separate OBMol Structures (C++)

2013-12-16 Thread Nicholas.Browning
Indeed, however, you lose the index of the atom in the original molecule you want to create a bond to, due to the index/id reordering that happens upon the fragment::Separate. I am doing two fragment::separate calls. The first is to remove the sidechain from the protein to create a protein /w

Re: [OpenBabel-Devel] Connecting Molecular Fragments from Separate OBMol Structures (C++)

2013-12-16 Thread Nicholas.Browning
since atoms seem to get repurposed on copy constructor/+= etc, I think a better tracking system would be very useful. -- View this message in context: http://forums.openbabel.org/Connecting-Molecular-Fragments-from-Separate-OBMol-Structures-C-tp4657054p4657072.html Sent from the