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
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