[Rdkit-discuss] Question about CreateDifferenceFingerprintForReaction

Dear rdkitters, I want to analyse and build prediction model about reaction or matched molecular pair ( molecular transformations ). I found new function named CreateDifferenceFingerprintForReaction. So, I tried to use the function to do it. But I confused following result. I defined three

Re: [Rdkit-discuss] where are the sanitizing flags?

Hi Hannes, I added the ability to access the sanitize flags (as well as a few other enums) directly from rdkit.Chem for the 2015_09 release. It's there to make it a bit easier to use the flags. Either version is fine to use in new code, the older form - rdkit.Chem.SantizeFlags.SANITIZE_ALL -

[Rdkit-discuss] where are the sanitizing flags?

Hi, I am using the current development branch with Python and was wondering what namespace should be used to access the sanitizing flags. E.g. I have rdkit.Chem.SANITIZE_ALL rdkit.Chem.SanitizeFlags.SANITIZE_ALL which both point to rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_ALL A