mirror of
https://github.com/rdkit/rdkit.git
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2b4202867e
* - added gen_rdkit_stubs Python module to generate rdkit-stubs - added patch_rdkit_docstrings Python module to patch existing C++ sources to fix docstrings missing self parameter and add named parameters taken from C++ signatures where possible - added rdkit-stubs/CMakeLists.txt to build rdkit-stubs as part of the RDKit build - added an option to CMakeLists.txt to enable building rdkit-stubs as part of the RDKit build (defaults to OFF) * fixed CMakeLists.txt, rdkit-stubs/CMakeLists.txt and a doctest * - added missing cmp_func parameter - fixed case with overloads with optional parameters - do not trim params if expected_param_count == -1 - add dummy parameter names if we could not find any - keep into account member functions when making up parameter names - address __init__ and make_constructor __init__ functions - fix incorrectly assigned staticmethods * patched sources * address residual few remarks --------- Co-authored-by: ptosco <paolo.tosco@novartis.com>
177 lines
6.8 KiB
C++
177 lines
6.8 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 <RDBoost/python.h>
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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() { return PeriodicTable::getTable(); }
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std::string periodicTableClassDoc =
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"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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- GetElementName\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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- GetMostCommonIsotope\n\
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\n\
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- GetMostCommonIsotopeMass\n\
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\n\
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- GetRb0\n\
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\n\
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- GetAbundanceForIsotope\n\
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\n\
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- GetMassForIsotope\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>(
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"PeriodicTable", periodicTableClassDoc.c_str(), python::no_init)
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.def("GetAtomicWeight",
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(double(PeriodicTable::*)(UINT) const) &
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PeriodicTable::getAtomicWeight,
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python::args("self", "elementSymbol"))
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.def("GetAtomicWeight",
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(double(PeriodicTable::*)(const std::string &) const) &
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PeriodicTable::getAtomicWeight,
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python::args("self", "elementSymbol"))
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.def("GetAtomicNumber",
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(int(PeriodicTable::*)(const std::string &) const) &
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PeriodicTable::getAtomicNumber,
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python::args("self", "elementSymbol"))
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.def("GetElementSymbol",
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(std::string(PeriodicTable::*)(UINT) const) &
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PeriodicTable::getElementSymbol,
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python::args("self", "atomicNumber"))
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.def("GetElementName",
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(std::string(PeriodicTable::*)(UINT) const) &
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PeriodicTable::getElementName,
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python::args("self", "atomicNumber"))
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.def("GetRvdw",
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(double(PeriodicTable::*)(UINT) const) & PeriodicTable::getRvdw,
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python::args("self", "elementSymbol"))
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.def("GetRvdw",
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(double(PeriodicTable::*)(const std::string &) const) &
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PeriodicTable::getRvdw,
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python::args("self", "elementSymbol"))
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.def("GetRcovalent",
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(double(PeriodicTable::*)(UINT) const) &
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PeriodicTable::getRcovalent,
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python::args("self", "elementSymbol"))
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.def("GetRcovalent",
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(double(PeriodicTable::*)(const std::string &) const) &
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PeriodicTable::getRcovalent,
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python::args("self", "elementSymbol"))
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.def("GetDefaultValence",
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(int(PeriodicTable::*)(UINT) const) &
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PeriodicTable::getDefaultValence,
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python::args("self", "elementSymbol"))
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.def("GetDefaultValence",
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(int(PeriodicTable::*)(const std::string &) const) &
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PeriodicTable::getDefaultValence,
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python::args("self", "elementSymbol"))
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.def("GetValenceList",
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(const INT_VECT &(PeriodicTable::*)(UINT) const) &
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PeriodicTable::getValenceList,
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python::return_value_policy<python::copy_const_reference>(),
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python::args("self", "elementSymbol"))
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.def("GetValenceList",
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(const INT_VECT &(PeriodicTable::*)(const std::string &) const) &
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PeriodicTable::getValenceList,
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python::return_value_policy<python::copy_const_reference>(),
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python::args("self", "elementSymbol"))
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.def(
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"GetNOuterElecs",
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(int(PeriodicTable::*)(UINT) const) & PeriodicTable::getNouterElecs,
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python::args("self", "elementSymbol"))
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.def("GetNOuterElecs",
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(int(PeriodicTable::*)(const std::string &) const) &
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PeriodicTable::getNouterElecs,
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python::args("self", "elementSymbol"))
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.def("GetMostCommonIsotope",
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(int(PeriodicTable::*)(UINT) const) &
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PeriodicTable::getMostCommonIsotope,
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python::args("self", "elementSymbol"))
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.def("GetMostCommonIsotope",
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(int(PeriodicTable::*)(const std::string &) const) &
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PeriodicTable::getMostCommonIsotope,
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python::args("self", "elementSymbol"))
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.def("GetMostCommonIsotopeMass",
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(double(PeriodicTable::*)(UINT) const) &
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PeriodicTable::getMostCommonIsotopeMass,
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python::args("self", "elementSymbol"))
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.def("GetMostCommonIsotopeMass",
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(double(PeriodicTable::*)(const std::string &) const) &
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PeriodicTable::getMostCommonIsotopeMass,
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python::args("self", "elementSymbol"))
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.def("GetRb0",
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(double(PeriodicTable::*)(UINT) const) & PeriodicTable::getRb0,
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python::args("self", "elementSymbol"))
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.def("GetRb0",
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(double(PeriodicTable::*)(const std::string &) const) &
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PeriodicTable::getRb0,
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python::args("self", "elementSymbol"))
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.def("GetAbundanceForIsotope",
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(double(PeriodicTable::*)(UINT, UINT) const) &
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PeriodicTable::getAbundanceForIsotope,
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python::args("self", "elementSymbol", "isotope"))
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.def("GetAbundanceForIsotope",
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(double(PeriodicTable::*)(const std::string &, UINT) const) &
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PeriodicTable::getAbundanceForIsotope,
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python::args("self", "elementSymbol", "isotope"))
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.def("GetMassForIsotope",
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(double(PeriodicTable::*)(UINT, UINT) const) &
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PeriodicTable::getMassForIsotope,
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python::args("self", "elementSymbol", "isotope"))
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.def("GetMassForIsotope",
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(double(PeriodicTable::*)(const std::string &, UINT) const) &
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PeriodicTable::getMassForIsotope,
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python::args("self", "elementSymbol", "isotope"));
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python::def(
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"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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} // namespace RDKit
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void wrap_table() { RDKit::table_wrapper::wrap(); }
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