Hi there, I've been looking at bug PR#3448379. It's a failure in identifying a serine when at the C-terminus, after calling --gen3d (it's labelled as UNK).
As a simpler testcase, "obabel -:N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O --gen3d -opdb" will cause the problem (two serines in a row). To speed things up, you can comment out everything in gen3d after "builder.Build(*pmol);". The specific problem is that IdentifyResidue returns 0 in chains.cpp. This is quite a complex area of the code (some sort of tree-like parsing going on). If any of you are familiar with it, I'd appreciate a hand here. - Noel ------------------------------------------------------------------------------ Learn Windows Azure Live! Tuesday, Dec 13, 2011 Microsoft is holding a special Learn Windows Azure training event for developers. It will provide a great way to learn Windows Azure and what it provides. You can attend the event by watching it streamed LIVE online. Learn more at http://p.sf.net/sfu/ms-windowsazure _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
