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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