mirror of
https://github.com/rdkit/rdkit.git
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87 lines
3.2 KiB
C++
87 lines
3.2 KiB
C++
// $Id$
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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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// 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 NO_IMPORT_ARRAY
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#include <boost/python.hpp>
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#include <string>
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#include <GraphMol/RDKitBase.h>
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#include <RDGeneral/types.h>
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namespace python = boost::python;
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namespace RDKit{
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PeriodicTable *GetTable(){
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return PeriodicTable::getTable();
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}
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std::string periodicTableClassDoc="A class which stores information from the Periodic Table.\n\
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\n\
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It is not possible to create a PeriodicTable object directly from Python,\n\
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use GetPeriodicTable() to get the global table.\n\
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\n\
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The PeriodicTable object can be queried for a variety of properties:\n\
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\n\
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- GetAtomicWeight\n\
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\n\
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- GetAtomicNumber\n\
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\n\
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- GetElementSymbol\n\
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\n\
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- GetRvdw (van der Waals radius)\n\
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\n\
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- GetRCovalent (covalent radius)\n\
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\n\
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- GetDefaultValence\n\
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\n\
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- GetValenceList\n\
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\n\
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- GetNOuterElecs (number of valence electrons)\n\
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\n\
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When it makes sense, these can be queried using either an atomic number (integer)\n\
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or an atomic symbol (string)\n\
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\n";
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struct table_wrapper {
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static void wrap(){
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python::class_<PeriodicTable>("PeriodicTable",periodicTableClassDoc.c_str(),
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python::no_init)
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.def("GetAtomicWeight",(double (PeriodicTable::*)(UINT) const)&PeriodicTable::getAtomicWeight)
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.def("GetAtomicWeight",(double (PeriodicTable::*)(const std::string &) const)&PeriodicTable::getAtomicWeight)
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.def("GetAtomicNumber",(int (PeriodicTable::*)(const std::string &) const)&PeriodicTable::getAtomicNumber)
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.def("GetElementSymbol",(std::string (PeriodicTable::*)(UINT) const)&PeriodicTable::getElementSymbol)
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.def("GetRvdw",(double (PeriodicTable::*)(UINT) const)&PeriodicTable::getRvdw)
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.def("GetRvdw",(double (PeriodicTable::*)(const std::string &) const)&PeriodicTable::getRvdw)
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.def("GetRcovalent",(double (PeriodicTable::*)(UINT) const)&PeriodicTable::getRcovalent)
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.def("GetRcovalent",(double (PeriodicTable::*)(const std::string &) const)&PeriodicTable::getRcovalent)
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.def("GetDefaultValence",(int (PeriodicTable::*)(UINT) const)&PeriodicTable::getDefaultValence)
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.def("GetDefaultValence",(int (PeriodicTable::*)(const std::string &) const)&PeriodicTable::getDefaultValence)
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.def("GetValenceList",(const INT_VECT &(PeriodicTable::*)(UINT) const)&PeriodicTable::getValenceList,
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python::return_value_policy<python::copy_const_reference>())
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.def("GetValenceList",(const INT_VECT &(PeriodicTable::*)(const std::string &) const)&PeriodicTable::getValenceList,
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python::return_value_policy<python::copy_const_reference>())
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.def("GetNOuterElecs",(int (PeriodicTable::*)(UINT) const)&PeriodicTable::getNouterElecs)
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.def("GetNOuterElecs",(int (PeriodicTable::*)(const std::string &) const)&PeriodicTable::getNouterElecs)
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;
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python::def("GetPeriodicTable",GetTable,
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"Returns the application's PeriodicTable instance.\n\n",
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python::return_value_policy<python::reference_existing_object>());
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};
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};
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} // end of namespace
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void wrap_table() {
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RDKit::table_wrapper::wrap();
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}
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