Hi all,
I have a problem with a Tversky similarity calculation in Python. I use
sim =
DataStructs.FingerprintSimilarity(molsmi[i].fp,molsma[j].fp,metric=DataStructs.TverskySimilarity)
and get
Traceback (most recent call last):
File "C:\Mis Documentos\python\smartird.py", line 81, in <module>
sim =
DataStructs.FingerprintSimilarity(molsmi[i].fp,molsma[j].fp,metric=DataStructs.TverskySimilarity)
File "C:\RDKit_2012_09_1\rdkit\DataStructs\__init__.py", line 41, in
FingerprintSimilarity
return metric(fp1,fp2)
Boost.Python.ArgumentError: Python argument types in
rdkit.DataStructs.cDataStructs.TverskySimilarity(ExplicitBitVect,
ExplicitBitVect)
did not match C++ signature:
TverskySimilarity(class RDKit::SparseIntVect<unsigned __int64> siv1, class
RDKit::SparseIntVect<unsigned __int64> siv2, double a, double b, bool
returnDistance=False, double bounds=0.0)
TverskySimilarity(class RDKit::SparseIntVect<unsigned int> siv1, class
RDKit::SparseIntVect<unsigned int> siv2, double a, double b, bool
returnDistance=False, double bounds=0.0)
TverskySimilarity(class RDKit::SparseIntVect<__int64> siv1, class
RDKit::SparseIntVect<__int64> siv2, double a, double b, bool
returnDistance=False, double bounds=0.0)
TverskySimilarity(class RDKit::SparseIntVect<int> siv1, class
RDKit::SparseIntVect<int> siv2, double a, double b, bool returnDistance=False,
double bounds=0.0)
TverskySimilarity(class ExplicitBitVect bv1, class
std::basic_string<char,struct std::char_traits<char>,class std::allocator<char>
> pkl, double a, double b, bool returnDistance=0)
TverskySimilarity(class SparseBitVect bv1, class
std::basic_string<char,struct std::char_traits<char>,class std::allocator<char>
> pkl, double a, double b, bool returnDistance=0)
TverskySimilarity(class ExplicitBitVect bv1, class ExplicitBitVect bv2,
double a, double b, bool returnDistance=0)
TverskySimilarity(class SparseBitVect bv1, class SparseBitVect bv2, double
a, double b, bool returnDistance=0)
In C++ the calculation works OK:
sim = TverskySimilarity(xreen[i].fp[0], fpsmart[0], 0.01, 0.99);
Do you have any clue why this happens?
Thank you very much,
Gonzalo Colmenarejo, PhD
Investigator
Computational & Structural Chemistry
GlaxoSmithKline
PTM Tres Cantos, 28760 Madrid, Spain
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