On 9 May 2011 11:07, Chris Morley <c.mor...@gaseq.co.uk> wrote: > On 09/05/2011 10:19, Noel O'Boyle wrote: >> I was going to say that this has been fixed in the development >> version, but the dev version doesn't appear to have any stereobonds. >> >> Any idea what's going on here Chris? > > In the dev code you have to explicitly ask for wedges and hashes to be > generated with the -xw option. This is obviously not what you were > expecting. Maybe they should be generated by default, but only if they > are not already present, and the -xw option would override any existing > wedges and hashes. But maybe -xw isn't necessary at all? Any views?
(I think our emails are crossing in the aether :-) ) In short, Yes! Our internal model now rocks, and we should use it unless the user specifically requests that IsWedge/IsHash is used instead (these are the wedges/hashes read directly from a MOL file). This is what I've done for SDF. > Chris > > ------------------------------------------------------------------------------ > WhatsUp Gold - Download Free Network Management Software > The most intuitive, comprehensive, and cost-effective network > management toolset available today. Delivers lowest initial > acquisition cost and overall TCO of any competing solution. > http://p.sf.net/sfu/whatsupgold-sd > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ WhatsUp Gold - Download Free Network Management Software The most intuitive, comprehensive, and cost-effective network management toolset available today. Delivers lowest initial acquisition cost and overall TCO of any competing solution. http://p.sf.net/sfu/whatsupgold-sd _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
