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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\
- 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)
.def("GetAtomicWeight",
(double (PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getAtomicWeight)
.def("GetAtomicNumber",
(int (PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getAtomicNumber)
.def("GetElementSymbol", (std::string (PeriodicTable::*)(UINT) const) &
PeriodicTable::getElementSymbol)
.def("GetRvdw",
(double (PeriodicTable::*)(UINT) const) & PeriodicTable::getRvdw)
.def("GetRvdw", (double (PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getRvdw)
.def("GetRcovalent", (double (PeriodicTable::*)(UINT) const) &
PeriodicTable::getRcovalent)
.def("GetRcovalent",
(double (PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getRcovalent)
.def("GetDefaultValence", (int (PeriodicTable::*)(UINT) const) &
PeriodicTable::getDefaultValence)
.def("GetDefaultValence",
(int (PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getDefaultValence)
.def("GetValenceList",
(const INT_VECT &(PeriodicTable::*)(UINT) const) &
PeriodicTable::getValenceList,
python::return_value_policy<python::copy_const_reference>())
.def("GetValenceList",
(const INT_VECT &(PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getValenceList,
python::return_value_policy<python::copy_const_reference>())
.def("GetNOuterElecs", (int (PeriodicTable::*)(UINT) const) &
PeriodicTable::getNouterElecs)
.def("GetNOuterElecs",
(int (PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getNouterElecs)
.def("GetMostCommonIsotope", (int (PeriodicTable::*)(UINT) const) &
PeriodicTable::getMostCommonIsotope)
.def("GetMostCommonIsotope",
(int (PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getMostCommonIsotope)
.def("GetMostCommonIsotopeMass", (double (PeriodicTable::*)(UINT) const) &
PeriodicTable::getMostCommonIsotopeMass)
.def("GetMostCommonIsotopeMass",
(double (PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getMostCommonIsotopeMass)
.def("GetRb0", (double (PeriodicTable::*)(UINT) const) &
PeriodicTable::getRb0)
.def("GetRb0",
(double (PeriodicTable::*)(const std::string &) const) &
PeriodicTable::getRb0)
.def("GetAbundanceForIsotope", (double (PeriodicTable::*)(UINT, UINT) const) &
PeriodicTable::getAbundanceForIsotope)
.def("GetAbundanceForIsotope",
(double (PeriodicTable::*)(const std::string &, UINT) const) &
PeriodicTable::getAbundanceForIsotope)
.def("GetMassForIsotope", (double (PeriodicTable::*)(UINT, UINT) const) &
PeriodicTable::getMassForIsotope)
.def("GetMassForIsotope",
(double (PeriodicTable::*)(const std::string &, UINT) const) &
PeriodicTable::getMassForIsotope);
python::def(
"GetPeriodicTable", GetTable,
"Returns the application's PeriodicTable instance.\n\n",
python::return_value_policy<python::reference_existing_object>());
};
};
} // end of namespace
void wrap_table() { RDKit::table_wrapper::wrap(); }
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