Chris Morley wrote: > In the V2000 MOL file interpreter in the trunk code (potentially for > v2.3.0), numbers need to be right-justified in their fields. So the > first molecule in the drugbank dataset ( http://www.drugbank.ca/ ) > fails silently with 0 atoms, 0 bonds. I cannot find a justification > requirement for any number in the specification. Is there a reason for > OB to reject left-justified numbers? (I think v2.2.3 accepted them.)
That may be a side effect of some code I added a while back to prevent core dumps on badly formed SD files. It wasn't checking these fields, and non-numeric data and other junk would make it segfault. I'll look at the CTAB spec and see if there's any requirement one way or the other, but it seems like a harmless enough "extension" even if the spec doesn't allow it. Craig ------------------------------------------------------------------------------ The Planet: dedicated and managed hosting, cloud storage, colocation Stay online with enterprise data centers and the best network in the business Choose flexible plans and management services without long-term contracts Personal 24x7 support from experience hosting pros just a phone call away. http://p.sf.net/sfu/theplanet-com _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
