LibInvent not conserving stereochemistry #116
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I'm trying to use LibInvent to generate R-groups for a given scaffold. Unfortunately, I did not find how to force the conservation of the original stereochemistry. I have been looking for a workaround to put the stereochemical information back, but the scaffold part in each compound SMILES is different depending on the R-group (and also different from RDKit, Maestro and Chemdraw default settings for writing SMILES). Any suggestions? |
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Welcome to the REINVENT community and many thanks for your interest in the software! RNN Libinvent does not support stereochemistry but the transformer based models will. Release will be some time later after the official publication. Many thanks, |
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Ok thanks, looking forward to it. A workaround I found is to import the R-Groups in Maestro and enumerate from there. Best, |
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Welcome to the REINVENT community and many thanks for your interest in the software!
RNN Libinvent does not support stereochemistry but the transformer based models will. Release will be some time later after the official publication.
Many thanks,
Hannes.