I am taking a look at the FingerprintGenerator class and I really like this unified interface for these four types of fingerprints. I have very limited experience with the fingerprint code before the generator API was introduced.
What I'm not sure about is how to get information about the atoms/environments that set the bits. I believe I need to use the AdditionalOutput struct, https://www.rdkit.org/docs/cppapi/structRDKit_1_1AdditionalOutput.html, but I'm not exactly sure how to do so. I normally would look at the c++ test files to see how it is used, and from that I see the atomToBits member is used in the atom pairs fingerprints, but I'm not sure about the other members of this struct. For example there is a bitInfo member, is this where I would find information for the RDKit and Morgan fingerprints? Are there any examples somewhere that I could follow to find out more information? Thank you Jason
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