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connorcoley / rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling
MIT License
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does not work for reaction "CCC>>CC(O)C" #48

Closed hongxianglics closed 1 year ago

hongxianglics commented 1 year ago

Hi,

I am interested in this great tool and trying to extrat and apply the reaction templates. Recently there are many great work in C-H bond activation, whcih means it can change the C-H bond to C-OH and so on. I tried this simple reaction "CCC>>CC(O)C" with the code in the figure below, and use the exactly same compound as the product to predict the precursor.

rdchiral

however, we can see in the outcome, the template can be extracted, but the precursor and not be predicted, the outcome list is just a empty list(last line)

rdchiral result

when I try some simple reactions, such as oxidizing alcohol to aldehyde, it works well, but this reaction just does not work. I am really confused, could you please help me with it?

Best,

hongxianglics commented 1 year ago

solved, thanks!

Reecy-Z commented 11 months ago

solved, thanks!

May I ask how you solved this problem?