Well, obviously Xx cannot be expanded. Still I'd like to get that atom 12 (for example) has alias "Xx". I can do it in C++. Judging by the warning message the fact that the alias was Xx got recorded somewhere, but how to get this information out?
Best regards, Igor On Tue, 2011-03-29 at 13:15 -0400, Noel O'Boyle wrote: > On 29 March 2011 18:07, Geoffrey Hutchison <[email protected]> wrote: > >> TypeError in method 'toSetData', argument 1 of type > >> 'OpenBabel::OBGenericData *' > >> > >> Does it mean that the argument should not be an object returned by > >> GetData()? What should it be then? > > > > It's been a while since I've used the Perl bindings. What does ref($ad) > > return? > > > > Do you need to use the SetData hierarchy? I'm wondering if the extra > > redirection is the issue. > > With the example file in the bug, I have: > > C:\Users\Noel\Downloads>babel example.sdf -osmi > ============================== > *** Open Babel Warning in OpenBabel::AliasData::Expand > Alias Xx Could not be interpreted. > Output may not be correct. > C1=NCC(C(/C=C\C/*=C(/C(c2c(C=C)ccc(c2)NC(=N)c2cc(C)c(c(C)c2)*)C)\C)C)C=C1 > > 1 molecule converted > 1 warnings 50 audit log messages > > ...so I don't think it's related to the Perl bindings. > > - Noel ------------------------------------------------------------------------------ Enable your software for Intel(R) Active Management Technology to meet the growing manageability and security demands of your customers. Businesses are taking advantage of Intel(R) vPro (TM) technology - will your software be a part of the solution? Download the Intel(R) Manageability Checker today! http://p.sf.net/sfu/intel-dev2devmar _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
