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RT @peter_ertl: A new implementation of my algorithm to identify functional groups in organic molecules https://t.co/xAqDVTowAs has been re…
RT @peter_ertl: A new implementation of my algorithm to identify functional groups in organic molecules https://t.co/xAqDVTowAs has been re…
@peter_ertl @werkkraft Can you point me to the respective RDKit function and how it is called? I only found the CDK flavor: https://t.co/vHwuORvV8X
RT @jcheminf: new: "ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)" h…