Request to implement useChirality in RunReactants #7292
laurenreid1
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I agree this is a bit confusing, but until this is an option you can always filter your reactant lists as follows:
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Hi Brian, Thanks for the suggestion. I considered this but realised if more than 1 match is present in the molecule, with one matching chirality and the other not, the reaction would still take place at both sites. I've managed to find a solution using a combination of GetSubstructMatches and setting protecting atoms on any atoms not included in a match. Thanks for the help. Lauren |
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Hi RDKit developers,
Please can I request the implementation of the useChirality argument to the RunReactants function?
For info, I've attached a notebook demonstrating the issue (RDKit version 2023.09.6). When applying a chiral SMIRKS to a molecule, products are formed irrespective of the chirality in the reactants. It would be great if there was a useChirality argument that enforces chiral matching, similar to the functionality in HasSubstructMatch/ GetSubstructMatch (demonstrated in the second section of the notebook).
RunReactants_example.zip
Thanks,
Lauren
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