Dear Greg, Thanks for the answer. > ReplaceSubstructs() is designed for the very simple case of replacing a > piece of the molecule that is connected via one bond. It has the significant > limitation that it (currently) assumes that the bond will be formed to the > first atom in the replacement. It would be useful to remove this limitation, that is to add the index of the bonding atom in the replacement to the arguments.
> > CombineMols() is for combining two fragments into a single new molecule with > an optional rigid displacement of the second molecule's conformations. No > bonds are formed. > > Either of the above two preserve any conformation information that exists on > the input molecules. > > The most general and flexible approach to this is almost definitely to use > reactions. However, these are somewhat trickier to encode and do not > preserve conformations. In my project (combinatorial library), joining molecules with reaction smarts is much (10x?) slower than using ReplaceSubstructs (with renumbering of atoms in the replacement). Best wishes, Michal ------------------------------------------------------------------------------ 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=84349351&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
