정종영 wrote: > Hi, > I found that the xyz coordinates in conformer class are different from > coordinates in the original input sdf file. > Why does the loss of original cooridinates happen? > And how can I use Conformer with original coordinates in input file? > Jongyoung > ------------------------------------------------------------------------ > > ------------------------------------------------------------------------------ > 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 > ------------------------------------------------------------------------ > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > Dear Jongyoung, can you give us an example of how you read in the multiconformer sd-file? I routinely read and write multiconformer sd-files and they seemed O.K. for me. Which version of the RDKit are you using? Cheers, Markus
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