Get atom bits of rdk fingerprint

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.

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