mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
1734ef8071
* clean up of python and c++ for-loops
* readd assignement
* Remove misleading walrus operators (#7323)
* Run installed tests if applicable (#7325)
* simpler check for equality
* Revert "simpler check for equality"
py assert does not work pointwise on lists on all platforms,
we need to iterate through all elements
This reverts commit 03cc0ad1a6.
* fix ambiguity on truth value of np arrays
* compare list elementwise
---------
Co-authored-by: Matt Swain <m.swain@me.com>
103 lines
3.5 KiB
C++
103 lines
3.5 KiB
C++
// $Id$
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//
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// Copyright (c) 2001-2006 greg Landrum and Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#define PY_ARRAY_UNIQUE_SYMBOL rddatastructs_array_API
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#include <RDBoost/python.h>
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#include <RDBoost/Wrap.h>
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#include <DataStructs/BitVects.h>
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#include <DataStructs/DiscreteValueVect.h>
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#include <DataStructs/SparseIntVect.h>
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#include <RDBoost/boost_numpy.h>
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#include <numpy/npy_common.h>
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#include <RDBoost/import_array.h>
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#include <RDBoost/pyint_api.h>
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namespace python = boost::python;
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void wrap_SBV();
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void wrap_EBV();
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void wrap_BitOps();
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void wrap_Utils();
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void wrap_discreteValVect();
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void wrap_sparseIntVect();
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void wrap_FPB();
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template <typename T>
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void convertToNumpyArray(const T &v, python::object destArray) {
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if (!PyArray_Check(destArray.ptr())) {
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throw_value_error("Expecting a Numeric array object");
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}
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auto *destP = (PyArrayObject *)destArray.ptr();
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npy_intp ndims[1];
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ndims[0] = v.size();
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PyArray_Dims dims;
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dims.ptr = ndims;
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dims.len = 1;
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PyArray_Resize(destP, &dims, 0, NPY_ANYORDER);
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for (unsigned int i = 0; i < v.size(); ++i) {
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PyObject *iItem = PyInt_FromLong(v[i]);
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PyArray_SETITEM(destP, static_cast<char *>(PyArray_GETPTR1(destP, i)),
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iItem);
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Py_DECREF(iItem);
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}
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}
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BOOST_PYTHON_MODULE(cDataStructs) {
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rdkit_import_array();
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python::scope().attr("__doc__") =
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"Module containing an assortment of functionality for basic data "
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"structures.\n"
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"\n"
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"At the moment the data structures defined are:\n"
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" Bit Vector classes (for storing signatures, fingerprints and the "
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"like:\n"
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" - ExplicitBitVect: class for relatively small (10s of thousands of "
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"bits) or\n"
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" dense bit vectors.\n"
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" - SparseBitVect: class for large, sparse bit vectors\n"
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" DiscreteValueVect: class for storing vectors of integers\n"
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" SparseIntVect: class for storing sparse vectors of integers\n";
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wrap_Utils();
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wrap_SBV();
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wrap_EBV();
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wrap_BitOps();
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wrap_discreteValVect();
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wrap_sparseIntVect();
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wrap_FPB();
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python::def(
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"ConvertToNumpyArray",
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(void (*)(const ExplicitBitVect &, python::object))convertToNumpyArray,
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(python::arg("bv"), python::arg("destArray")));
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python::def("ConvertToNumpyArray",
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(void (*)(const RDKit::DiscreteValueVect &,
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python::object))convertToNumpyArray,
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(python::arg("bv"), python::arg("destArray")));
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python::def("ConvertToNumpyArray",
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(void (*)(const RDKit::SparseIntVect<std::int32_t> &,
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python::object))convertToNumpyArray,
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(python::arg("bv"), python::arg("destArray")));
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python::def("ConvertToNumpyArray",
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(void (*)(const RDKit::SparseIntVect<boost::int64_t> &,
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python::object))convertToNumpyArray,
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(python::arg("bv"), python::arg("destArray")));
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python::def("ConvertToNumpyArray",
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(void (*)(const RDKit::SparseIntVect<std::uint32_t> &,
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python::object))convertToNumpyArray,
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(python::arg("bv"), python::arg("destArray")));
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python::def("ConvertToNumpyArray",
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(void (*)(const RDKit::SparseIntVect<boost::uint64_t> &,
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python::object))convertToNumpyArray,
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(python::arg("bv"), python::arg("destArray")));
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}
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