[Rdkit-discuss] Get atom bits of rdk fingerprint in Java

[Arosio F. <Fab...@ro...>]

Hello
I'm using the Java RDKit API to calculate RDKit fingerprints of molecules, and I need to know the fingerprint bits that each atom is involved in.

For this purpose 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 wrapper for the std::vector<std::vector<boost::uint32_t>> C++ type.

I guess a SWIG template for a java type like UInt_Vect_Vect is missing.

I'm currently using the dirty hack of using RDKFuncsJNI.RDKFingerprintMol__SWIG_0() function to pass the C pointer (by using  getCPtr() method) of an Int_Vect_Vect .

Is there a cleaner method or an alternative way to get the RDK fingerprint atomBits parameter in Java?

Thanks in advance.
Fabrizio