mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
1734ef8071
* clean up of python and c++ for-loops
* readd assignement
* Remove misleading walrus operators (#7323)
* Run installed tests if applicable (#7325)
* simpler check for equality
* Revert "simpler check for equality"
py assert does not work pointwise on lists on all platforms,
we need to iterate through all elements
This reverts commit 03cc0ad1a6.
* fix ambiguity on truth value of np arrays
* compare list elementwise
---------
Co-authored-by: Matt Swain <m.swain@me.com>
78 lines
3.2 KiB
C++
78 lines
3.2 KiB
C++
// $Id$
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//
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// Copyright (C) 2004-2006 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 <GraphMol/RDKitBase.h>
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#include <RDGeneral/types.h>
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#include <RDGeneral/Invariant.h>
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#include <RDBoost/PySequenceHolder.h>
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#include <ChemicalFeatures/FreeChemicalFeature.h>
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namespace ChemicalFeatures {
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// support pickling:
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struct chemfeat_pickle_suite : rdkit_pickle_suite {
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static python::tuple getinitargs(const FreeChemicalFeature &self) {
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std::string res = self.toString();
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python::object retval = python::object(
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python::handle<>(PyBytes_FromStringAndSize(res.c_str(), res.length())));
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return python::make_tuple(retval);
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};
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};
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std::string featClassDoc =
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"Class to represent free chemical features.\n\
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These chemical features are not associated with a molecule, though they can be matched \n\
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to molecular features\n";
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struct freefeat_wrapper {
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static void wrap() {
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python::class_<FreeChemicalFeature>(
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"FreeChemicalFeature", featClassDoc.c_str(),
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python::init<const std::string &>(python::args("self", "pickle")))
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.def(python::init<>(python::args("self"), "Default Constructor"))
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.def(python::init<std::string, std::string, const RDGeom::Point3D &,
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int>(
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(python::arg("self"), python::arg("family"), python::arg("type"),
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python::arg("loc"), python::arg("id") = -1),
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"Constructor with family, type and location specified"))
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.def(python::init<std::string, const RDGeom::Point3D &>(
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python::args("self", "family", "loc"),
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"constructor with family and location specified, empty type and "
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"id"))
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.def("SetId", &FreeChemicalFeature::setId, python::args("self", "id"),
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"Set the id of the feature")
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.def("SetFamily", &FreeChemicalFeature::setFamily,
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python::args("self", "family"), "Set the family of the feature")
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.def("SetType", &FreeChemicalFeature::setType,
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python::args("self", "type"),
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"Set the sepcific type for the feature")
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.def("GetId", &FreeChemicalFeature::getId, python::args("self"),
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"Get the id of the feature")
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.def("GetFamily", &FreeChemicalFeature::getFamily,
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"Get the family of the feature",
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python::return_value_policy<python::copy_const_reference>(),
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python::args("self"))
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.def("GetType", &FreeChemicalFeature::getType,
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"Get the sepcific type for the feature",
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python::return_value_policy<python::copy_const_reference>(),
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python::args("self"))
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.def("SetPos", &FreeChemicalFeature::setPos,
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python::args("self", "loc"), "Set the feature position")
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.def("GetPos", &FreeChemicalFeature::getPos, python::args("self"),
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"Get the position of the feature")
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.def_pickle(chemfeat_pickle_suite());
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};
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};
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} // namespace ChemicalFeatures
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void wrap_freefeat() { ChemicalFeatures::freefeat_wrapper::wrap(); }
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