Here's the specific example that I was referring to: I used a reaction with this SMILES, making a ChemicalReaction out of it using the add reactant templates:
[image: image.png] N[CH3:1].O=C(O)C(c1ccccc1)C1CCCC1>>O=C(N[CH3:1])C(c1ccccc1)C1CCCC1 Taking two reagents to fit it: [image: image.png] OC(=O)C(C1CCCC1)c1ccccc1 [image: image.png] NC(=O)Nc1ccc(C(=O)O)cc1 Gives us products [image: image.png] O=C(NC(=O)C(c1ccccc1)C1CCCC1)Nc1ccc(C(=O)O)cc1 [image: image.png] NC(=O)NC(=O)C(c1ccccc1)C1CCCC1 [image: image.png] O=C(O)c1ccc(NC(=O)C(c2ccccc2)C2CCCC2)cc1 In my case, I want to just see the result that uses the most of the reagent in each case, and not the ones where the reagent is fragmented. Is that possible directly, or do I need to filter my results post hoc? On Thu, 2 Dec 2021 at 20:04, Paolo Tosco <paolo.tosco.m...@gmail.com> wrote: > Hi James, > > I am not quite sure I understand what you have done and what you'd like to > achieve. > Ideally, could you please post: > > * the reaction you are using > * some example reactants > * the desired product(s) > * the undesired product(s) > > Thanks, cheers > p. > > On Thu, Dec 2, 2021 at 6:03 PM James Wallace <jeawall...@gmail.com> wrote: > >> Hi, >> I've been working with the EnumerateLibraryFromReaction function to >> generate some quick access molecule libraries, using standard lists of >> reagents. >> >> However, when I get the output back, I notice that I get results that >> chop up the reactants I use wherever they match the reaction rule, so for a >> rule looking for NH I would effectively get the yellow ringed area here >> used as a structure as well as the desired red one. >> [image: image.png] >> As well, since this contains acid character, it would also match there, >> but I accept that I can't necessarily remove that. >> >> Is there any way I can filter out the partial usages, or am I stuck with >> using the substructures as well? >> >> Thanks, >> >> James >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> >
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