Hi Jason, At the moment there's nothing available here except what's in the C++ tests. This part of the code didn't end up being completely finished before the GSoC project ended and it's never bubbled up on my priority list to finish it.
I haven't spent much time with this code, but I can probably put together an example. Are you working from C++? -greg On Thu, Mar 12, 2020 at 10:42 PM Jason Biggs <jasondbi...@gmail.com> wrote: > 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 > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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