mirror of
https://github.com/rdkit/rdkit.git
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8240aa567f
* update the autodoc stuff for the Python docs * document backwards incompatible changes * cleanup * python doc updates
75 lines
2.4 KiB
C++
75 lines
2.4 KiB
C++
//
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// Copyright (C) 2018 Susan H. Leung
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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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#include <RDBoost/Wrap.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/SmilesParse/SmartsWrite.h>
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#include <GraphMol/MolStandardize/Metal.h>
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namespace python = boost::python;
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namespace {
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RDKit::ROMol *disconnect(RDKit::MolStandardize::MetalDisconnector &self,
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RDKit::ROMol &mol) {
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RDKit::ROMol *nm = self.disconnect(mol);
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return nm;
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}
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std::string getMetalNofHelper(RDKit::MolStandardize::MetalDisconnector &self) {
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return RDKit::MolToSmarts(*(self.getMetalNof()));
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}
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std::string getMetalNonHelper(RDKit::MolStandardize::MetalDisconnector &self) {
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return RDKit::MolToSmarts(*(self.getMetalNon()));
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}
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void setMetalNonHelper(RDKit::MolStandardize::MetalDisconnector &self,
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const RDKit::ROMol &mol) {
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self.setMetalNon(mol);
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}
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void setMetalNofHelper(RDKit::MolStandardize::MetalDisconnector &self,
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const RDKit::ROMol &mol) {
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self.setMetalNof(mol);
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}
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} // namespace
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struct metal_wrapper {
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static void wrap() {
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python::scope().attr("__doc__") =
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"Module containing functions for molecular standardization";
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std::string docString = "";
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python::class_<RDKit::MolStandardize::MetalDisconnector,
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boost::noncopyable>(
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"MetalDisconnector",
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"a class to disconnect metals that are defined as covalently bonded to "
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"non-metals",
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python::init<>())
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.add_property("MetalNof", &getMetalNofHelper,
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"Mol containing the metals to disconnect if attached to "
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"Nitrogen, Oxygen or Fluorine")
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.add_property(
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"MetalNon", &getMetalNonHelper,
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"Mol containing the metals to disconnect other inorganic elements")
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.def("SetMetalNon", &setMetalNonHelper,
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(python::arg("self"), python::arg("mol")), "")
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.def("SetMetalNof", &setMetalNofHelper,
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(python::arg("self"), python::arg("mol")), "")
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.def("Disconnect", &disconnect,
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(python::arg("self"), python::arg("mol")), docString.c_str(),
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python::return_value_policy<python::manage_new_object>());
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}
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};
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void wrap_metal() { metal_wrapper::wrap(); }
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