Hi there,
I'm trying to wrap the very handy method getPositions from
rdkit/Code/GraphMol/Wrap/Conformer.cpp to return coordinates of a conformer
as a numpy array.
So far I was able to return a tuple of tuples, as below
PyObject *convertPoint(RDGeom::Point3D &point){
PyObject *res = PyTuple_New(3);
PyTuple_SetItem(res,0,PyFloat_FromDouble(point.x));
PyTuple_SetItem(res,1,PyFloat_FromDouble(point.y));
PyTuple_SetItem(res,2,PyFloat_FromDouble(point.z));
return res;
}
PyObject* GetPos(const Conformer *conf) {
RDGeom::POINT3D_VECT pos=conf->getPositions();
PyObject *res = PyTuple_New(pos.size());
for(int idx=0;idx<pos.size();idx++){
PyTuple_SetItem(res,idx,convertPoint(pos[idx]));
}
return res;
}
Getting the PyArray_SimpleNew was a little tricky in my hands, but I assume
that's what I need to use somehow. Does anybody have any pointers?
Thanks,
- Jan
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