User d6c1b7eb8c
12-08-2009 15:36:22
Hi, sorry if this is a silly question:
I'm looking to simply output just the products (or reactants) of a reaction, as opposed to the whole 'reaction molecule' produced by reactor.react(). I have found that under the Reaction class there is a 'getReactants' method call, however this only returns the reactants defined in the reaction itself, as opposed to the result of a Reactor().
At the moment the only way I can see to do this is to:
products = reactor.react()
resultStrings = result.toFormat("smiles")
then split the resultStrings ("reactants>>products") into their components manually,
is this the best way to do it?
Thank you very much,
Ben