Here at NM, various tricks are sometimes used to store the identity for these sorts of things; e.g. setting the isotope number, adding atom classes or atom data. We could make an API addition to return the identity of the new atoms after calling .Add functions if you pass in a suitable vector.
- Noel On 16 December 2013 11:44, Chris Morley <c.mor...@gaseq.co.uk> wrote: > It's a pity OpenBabel is so unfriendly in modifications which atoms are > deleted. > > Maybe this would work. Identify the bonds that need breaking in the the > two input molecules, but don't break them. Combine the two molecules > with the += operator. I think the idx s of the atoms from the second > molecule are now greater than they were by the number of atoms in the > first molecule and so predicable. Make the new bond(s) and only then > break the identified bonds. Recover the product with OBMol::StripSalts(). > > Chris > > > > ------------------------------------------------------------------------------ > Rapidly troubleshoot problems before they affect your business. Most IT > organizations don't have a clear picture of how application performance > affects their revenue. With AppDynamics, you get 100% visibility into your > Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics Pro! > http://pubads.g.doubleclick.net/gampad/clk?id=84349831&iu=/4140/ostg.clktrk > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel ------------------------------------------------------------------------------ Rapidly troubleshoot problems before they affect your business. Most IT organizations don't have a clear picture of how application performance affects their revenue. With AppDynamics, you get 100% visibility into your Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics Pro! http://pubads.g.doubleclick.net/gampad/clk?id=84349831&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
