Great. And as regards what the bond direction means...? It tells you whether it's a wedge or dash but doesn't seem to specify which end of the bond is the thin end. Is the BeginAtom of the bond always the thin end, or is any attached chiral atom always the thin end?
- Noel On 10 September 2015 at 15:03, Greg Landrum <[email protected]> wrote: > Agreed. If you set the bond wedging explicitly it should be preserved. > > Here's the issue, which includes links to the commits with the fix (that's > now checked in): > https://github.com/rdkit/rdkit/issues/611 > > -greg > > > On Mon, Sep 7, 2015 at 1:10 PM, Noel O'Boyle <[email protected]> wrote: >> >> Hey Greg, >> >> I hope you had a good meeting. >> >> I was wondering whether it is possible to set the location of depicted >> wedge/hashes in a MOL file output. >> >> Right now, it seems that I can call WedgeHashBonds and that tells me >> where the wedge or hashes are via GetBondDir() (although I am still a >> bit confused as to which direction they are supposed to be). And I can >> set the BondDir fine... >> >> However, when I subsequently write out a MOL file it seems that any >> changes to the location of the BondDirs are just ignored. >> >> This is not a biggie for me, but it would be nice to be able to always >> set the same bond as the stereobond in a set of amino acids, as this >> makes it obvious which are D- versus L-. >> >> Regards, >> Noel >> >> >> ------------------------------------------------------------------------------ >> _______________________________________________ >> Rdkit-discuss mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > ------------------------------------------------------------------------------ Monitor Your Dynamic Infrastructure at Any Scale With Datadog! Get real-time metrics from all of your servers, apps and tools in one place. SourceForge users - Click here to start your Free Trial of Datadog now! http://pubads.g.doubleclick.net/gampad/clk?id=241902991&iu=/4140 _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
