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 >
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