number of reactants(JChem version 3.1.6)

I tried to follow the example given at the beginning of the reactor page but when I issue the command 'react -r reaction.rxn reactants.sdf' I receive the error:





chemaxon.reaction.ReactionException: The number of reactant files (1) does not match the requirement of the reaction (2).


chemaxon.reaction.ReactionException: The number of reactant files (1) does not match the requirement of the reaction (2).


at chemaxon.reaction.Reactor.importReactants(Reactor.java:1695)


at chemaxon.reaction.Reactor.run(Reactor.java:1949)


at chemaxon.reaction.Reactor.main(Reactor.java:2264)





I attach the relevant files





Thanks

The problem is that the reactant file should contain two separate molecules instead of one molecule which has two fragments. I attach the appropriate reactant file:





react -r reaction.rxn reactants.sdf


CC(C)CNC(=O)C1=CC=CC=C1


Cl








Remark: you can just as well use two files or strings for the two reactants:





react -r reaction.rxn "ClC(=O)C1=CC=CC=C1" "CC(C)CN"


CC(C)CNC(=O)C1=CC=CC=C1


Cl





You will get the result in SDF firmat if you specify the -f sdf parameter:





react -r reaction.rxn reactants.sdf -f sdf

How does one create the .sdf with multiple molecules and not fragments within Marvin Sketcher? Or does one simply concatenate several single structure files?





Thanks,





Kelsey

In the following topic, you can find the answer for your question: http://www.chemaxon.com/forum/ftopic1367.html