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https://github.com/rdkit/rdkit.git
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c9eb4e91e1
This removes the numeric python dependency and switches to relying on numpy. current status of tests from branch: pass on lin32 and 64 and win32.
51 lines
1.1 KiB
C++
Executable File
51 lines
1.1 KiB
C++
Executable File
// $Id$
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//
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// Copyright (C) 2003-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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//
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#include "rdmolops.h"
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#include <boost/python.hpp>
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#include "numpy/oldnumeric.h"
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#include <RDGeneral/types.h>
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#include <RDBoost/Wrap.h>
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#include <RDBoost/Exceptions.h>
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#include <GraphMol/SanitException.h>
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namespace python = boost::python;
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using namespace RDKit;
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void rdSanitExceptionTranslator(RDKit::MolSanitizeException const& x){
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std::ostringstream ss;
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ss << "Sanitization error: " << x.message();
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PyErr_SetString(PyExc_ValueError,ss.str().c_str());
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}
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void wrap_molops();
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BOOST_PYTHON_MODULE(rdmolops)
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{
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python::scope().attr("__doc__") =
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"Module containing RDKit functionality for manipulating and querying molecules."
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;
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import_array();
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python::register_exception_translator<IndexErrorException>(&translate_index_error);
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python::register_exception_translator<ValueErrorException>(&translate_value_error);
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python::register_exception_translator<RDKit::MolSanitizeException>(&rdSanitExceptionTranslator);
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// ******************************
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// Functions from MolOps
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//****************************
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wrap_molops();
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}
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