Chris, Thank you. I'm trying to test it with the latest trunk (r3955) but even though OB itself compiled fine I'm getting the following error when trying to link libopenbabel to my program:
undefined reference to `OpenBabel::AliasData::GetAlias(bool) const' collect2: ld returned 1 exit status Was there some significant change in how libopenbabel should be linked? It was working fine with 2.2.3 release. Igor On Thu, 2010-07-22 at 12:05 -0400, Chris Morley wrote: > Thanks. Corrected in r3897. > Chris > > On 21/07/2010 15:46, Igor Filippov [Contr] wrote: > > I've run into a problem with an SD file generated by OB with atomic > > aliases. This file could not be opened by CambridgeSoft ChemBioDraw, or > > displayed correctly by ChemAxxon MarvinSketch. > > CamridgeSoft support tells me the atom numbers should be > > right-justified, where they are left-justified in OB output. Akos Papp > > from ChemAxxon says that there is not enough white space between "A" and > > the atom number. Here is an example of OB output and what Akos > > corrected: > > OB output - > > > > A 8 > > R5 > > A 10 > > R4 > > A 11 > > R3 > > A 14 > > R2 > > A 16 > > R1 > > > > Corrected - > > > > A 8 > > R5 > > A 10 > > R4 > > A 11 > > R3 > > A 14 > > R2 > > A 16 > > R1 > > > > the corrected file can be opened by ChemDraw, MarvinSketch, as well as > > Symyx Draw and CACTVS csbr. Could we correct the output of atomic > > aliases in the next OB release? > > > > Igor > > > > > > On Mon, 2010-07-12 at 13:07 -0400, Geoffrey Hutchison wrote: > >> On Jul 12, 2010, at 12:45 PM, Tim Vandermeersch wrote: > >> > >>>> So far I see only SetAtomicNum to specify atom type, but nothing to > > set > >>>> the atomic label to something like "R1". > >>> > >>> You can use AliasData for this. > >> > >> See src/formats/mdlformat.cpp for an exact example. > >> > >> Hope that helps, > >> -Geoff > > > > > > > > ------------------------------------------------------------------------------ > > This SF.net email is sponsored by Sprint > > What will you do first with EVO, the first 4G phone? > > Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first > > _______________________________________________ > > OpenBabel-discuss mailing list > > OpenBabel-discuss@lists.sourceforge.net > > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > > > > > > > > > > No virus found in this incoming message. > > Checked by AVG - www.avg.com > > Version: 9.0.851 / Virus Database: 271.1.1/3020 - Release Date: 07/21/10 > > 19:36:00 > > > > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by Sprint > What will you do first with EVO, the first 4G phone? > Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ This SF.net email is sponsored by Make an app they can't live without Enter the BlackBerry Developer Challenge http://p.sf.net/sfu/RIM-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
