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// $Id$
//
// Copyright (C) 2003-2006 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#define NO_IMPORT_ARRAY
#include <RDBoost/python.h>
#include <string>
#include <GraphMol/RDKitBase.h>
#include <RDGeneral/types.h>
namespace python = boost::python;
namespace RDKit {
PeriodicTable *GetTable() { return PeriodicTable::getTable(); }
std::string periodicTableClassDoc =
"A class which stores information from the Periodic Table.\n\
\n\
It is not possible to create a PeriodicTable object directly from Python,\n\
use GetPeriodicTable() to get the global table.\n\
\n\
The PeriodicTable object can be queried for a variety of properties:\n\
\n\
- GetAtomicWeight\n\
\n\
- GetAtomicNumber\n\
\n\
- GetElementSymbol\n\
\n\
- GetElementName\n\
\n\
- GetRow\n\
\n\
- GetRvdw (van der Waals radius)\n\
\n\
- GetRCovalent (covalent radius)\n\
\n\
- GetDefaultValence\n\
\n\
- GetValenceList\n\
\n\
- GetNOuterElecs (number of valence electrons)\n\
\n\
- GetMostCommonIsotope\n\
\n\
- GetMostCommonIsotopeMass\n\
\n\
- GetRb0\n\
\n\
- GetAbundanceForIsotope\n\
\n\
- GetMassForIsotope\n\
\n\
When it makes sense, these can be queried using either an atomic number (integer)\n\
or an atomic symbol (string)\n\
\n";
struct table_wrapper {
static void wrap() {
python::class_<PeriodicTable>(
"PeriodicTable", periodicTableClassDoc.c_str(), python::no_init)
.def("GetAtomicWeight",
(double(PeriodicTable::*)(UINT) const) &
PeriodicTable::getAtomicWeight,
python::args("self", "atomicNumber"))
.def("GetAtomicWeight",
(double(PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getAtomicWeight,
python::args("self", "elementSymbol"))
.def("GetAtomicNumber",
(int(PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getAtomicNumber,
python::args("self", "elementSymbol"))
.def("GetElementSymbol",
(std::string(PeriodicTable::*)(UINT) const) &
PeriodicTable::getElementSymbol,
python::args("self", "atomicNumber"))
.def("GetElementName",
(std::string(PeriodicTable::*)(UINT) const) &
PeriodicTable::getElementName,
python::args("self", "atomicNumber"))
.def("GetRow",
(unsigned int (PeriodicTable::*)(UINT) const) &
PeriodicTable::getRow,
python::args("self", "atomicNumber"))
.def("GetRow",
(unsigned int (PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getRow,
python::args("self", "elementSymbol"))
.def("GetRvdw",
(double(PeriodicTable::*)(UINT) const) & PeriodicTable::getRvdw,
python::args("self", "atomicNumber"))
.def("GetRvdw",
(double(PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getRvdw,
python::args("self", "elementSymbol"))
.def("GetRcovalent",
(double(PeriodicTable::*)(UINT) const) &
PeriodicTable::getRcovalent,
python::args("self", "atomicNumber"))
.def("GetRcovalent",
(double(PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getRcovalent,
python::args("self", "elementSymbol"))
.def("GetDefaultValence",
(int(PeriodicTable::*)(UINT) const) &
PeriodicTable::getDefaultValence,
python::args("self", "atomicNumber"))
.def("GetDefaultValence",
(int(PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getDefaultValence,
python::args("self", "elementSymbol"))
.def("GetValenceList",
(const INT_VECT &(PeriodicTable::*)(UINT) const) &
PeriodicTable::getValenceList,
python::return_value_policy<python::copy_const_reference>(),
python::args("self", "atomicNumber"))
.def("GetValenceList",
(const INT_VECT &(PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getValenceList,
python::return_value_policy<python::copy_const_reference>(),
python::args("self", "elementSymbol"))
.def(
"GetNOuterElecs",
(int(PeriodicTable::*)(UINT) const) & PeriodicTable::getNouterElecs,
python::args("self", "atomicNumber"))
.def("GetNOuterElecs",
(int(PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getNouterElecs,
python::args("self", "elementSymbol"))
.def("GetMostCommonIsotope",
(int(PeriodicTable::*)(UINT) const) &
PeriodicTable::getMostCommonIsotope,
python::args("self", "atomicNumber"))
.def("GetMostCommonIsotope",
(int(PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getMostCommonIsotope,
python::args("self", "elementSymbol"))
.def("GetMostCommonIsotopeMass",
(double(PeriodicTable::*)(UINT) const) &
PeriodicTable::getMostCommonIsotopeMass,
python::args("self", "atomicNumber"))
.def("GetMostCommonIsotopeMass",
(double(PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getMostCommonIsotopeMass,
python::args("self", "elementSymbol"))
.def("GetRb0",
(double(PeriodicTable::*)(UINT) const) & PeriodicTable::getRb0,
python::args("self", "atomicNumber"))
.def("GetRb0",
(double(PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getRb0,
python::args("self", "elementSymbol"))
.def("GetAbundanceForIsotope",
(double(PeriodicTable::*)(UINT, UINT) const) &
PeriodicTable::getAbundanceForIsotope,
python::args("self", "atomicNumber", "isotope"))
.def("GetAbundanceForIsotope",
(double(PeriodicTable::*)(const std::string &, UINT) const) &
PeriodicTable::getAbundanceForIsotope,
python::args("self", "elementSymbol", "isotope"))
.def("GetMassForIsotope",
(double(PeriodicTable::*)(UINT, UINT) const) &
PeriodicTable::getMassForIsotope,
python::args("self", "atomicNumber", "isotope"))
.def("GetMassForIsotope",
(double(PeriodicTable::*)(const std::string &, UINT) const) &
PeriodicTable::getMassForIsotope,
python::args("self", "elementSymbol", "isotope"))
.def("GetMaxAtomicNumber", &PeriodicTable::getMaxAtomicNumber,
python::args("self"));
python::def(
"GetPeriodicTable", GetTable,
"Returns the application's PeriodicTable instance.\n\n",
python::return_value_policy<python::reference_existing_object>());
};
};
} // namespace RDKit
void wrap_table() { RDKit::table_wrapper::wrap(); }
|
