Naming of enumeration products

We are using Reactor in combinatorial mode to generate large libraries.  It appears that the smiles file generated contains no names for the products.  To be really useful, the products must have names.  They could be added, but ideally they would be a concatenation of the names of the startinge materials (or somesuch).  This could be quite time consuming if it is not done in the enumeration process.  Is there a tutorial on establishing molecule names, and using them?  I notice in a JChem for Excel spreadsheet, that each structure cell has '#NAME' overlayed.  It is unclear how to set the name.  Am I making myself clear?

The '#NAME' label in JChem for Excel indicates an error, not the name what you are probably looking for. Actually, Reactor does provide a feature for storing the identifiers of the reactants in the products, that we call synthesis code.

if you react A8 with B22 according to reaction R3, the synthesis code for the reaction product will be R3(A8, B22):1. If you react this further with C5 according to the reaction R19 then the synthesis code of the product in the second step will be R19(R3(A8, B22), C5). Certainly, in case of multiple products, each of them gets different synthesis code. Syntheis code generation is currently available in the Java and .NET API, in the react command line tool, the jc_react cartridge function, and a web service interface to Reactor.

If you are using the react command line tool, you can generate a synthesis code for each product containing the ID of the reaction and the corresponding reactants. You can specify which SDfile field contains the ID of your compounds.

react -r r1.rdf -f sdf a1.sdf a2.sdf -i R1 -R NAME -P PID

If the SDfile filed "NAME" contains the names of the structures, then it will be used in synthesis code generation.

See also http://www.chemaxon.com/jchem/doc/user/Reactor.html#cmdcid

I hope this helps.

Zsolt