Maybe Smilib could help... "SmiLib [1] is a platform independent command line and graphical user inferface software tool designed to rapidly create combinatorial libraries in SMILES format(...). A combinatorial library is a set of molecules created by virtual reactions of so-called building blocks with scaffold molecules. Scaffolds are represented by Markush structures of molecules that contain R-groups – sites of variability. Those scaffolds undergo virtual reactions with building blocks – small Markush molecules themselves – yielding newly synthesized reaction products(...)
Compatibility SmiLib has shown to produce molecules in SMILES format that are compliant with ChemDraw Ultra [5], Daylight SMILES Depict Service [6], Molecular Operating Environment [7], CORINA 3D Structure Generator [8], the Open Babel Package [9] and the Chemistry Development Kit [10](...)" http://gecco.org.chemie.uni-frankfurt.de/smilib/SmiLib_v2.0.pdf Best regards > All, > > a client of us is looking for a tool to perform compound library > enumerations by defining the building blocks and some general reaction > schemes. The client has access to Pipeline Pilot in which this kind of > stuff can be done, but for the particular project in mind it would be > very convenient if this could be done using the Open Babel C++ API > since it would make integration with other technologies easier. > > Therefore, does anyone know whether library enumeration using user- > definable reaction schemes can be done with the OB C++ API, and if so, > are there any drawbacks and stability problems to be taken care of? > > Many thanks in advance, > > Hans > --- > Silicos NV > www.silicos.com > > > ------------------------------------------------------------------------------ > The Palm PDK Hot Apps Program offers developers who use the > Plug-In Development Kit to bring their C/C++ apps to Palm for a share > of $1 Million in cash or HP Products. Visit us here for more details: > http://p.sf.net/sfu/dev2dev-palm > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ The Palm PDK Hot Apps Program offers developers who use the Plug-In Development Kit to bring their C/C++ apps to Palm for a share of $1 Million in cash or HP Products. Visit us here for more details: http://p.sf.net/sfu/dev2dev-palm _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
