Get atom bits of rdk fingerprint

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Hello, I'm not sure whether which forum is better, this one or the developers one, to post questions related to development issues with RDKit plugin included in knime.
Sorry if I was wrong choosing this one.

I'm developing a knime node that calculates RDKit fingerprints of a molecule, and which needs to know the fingerprint bits that each atom is involved in

I'm using the RDKFuncs.RDKFingerprintMol() method, and I'm interested in the atomBits parameter .

Unfortunately I'm not able to use this parameter in java, of SWIGTYPE_p_std__vectorT_std__vectorT_boost__uint32_t_t_t type, which is a SWIG translation for the std::vector<std::vector<boost::uint32_t>> C++ type.

I guess its conversion to a java type (maybe UInt_Vect_Vect?) is missing.

Is there an alternative way to get the rdk fingerprint atomBits parameter in Java?

Thanks in advance.

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Hi,

This is more of an RDKit question and not so much of a KNIME question.

It would be better to send this to the RDKit-discuss mailing list, which you can subscribe to here: https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

 

Best,

-greg

 

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