mirror of
https://github.com/rdkit/rdkit.git
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87 lines
3.3 KiB
C++
87 lines
3.3 KiB
C++
// $Id$
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//
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// Copyright (C) 2005-2008 Greg Landrum and 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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// ours
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#include <GraphMol/FileParsers/MolSupplier.h>
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#include <GraphMol/RDKitBase.h>
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#include <RDBoost/iterator_next.h>
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#include "MolSupplier.h"
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namespace python = boost::python;
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namespace RDKit {
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std::string tdtMolSupplierClassDoc =
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"A class which supplies molecules from a TDT file.\n\
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\n\
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Usage examples:\n\
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\n\
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1) Lazy evaluation: the molecules are not constructed until we ask for them:\n\n\
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>>> suppl = TDTMolSupplier('in.smi')\n\
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>>> for mol in suppl:\n\
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... mol.GetNumAtoms()\n\
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\n\
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2) Lazy evaluation 2:\n\n\
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>>> suppl = TDTMolSupplier('in.smi')\n\
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>>> mol1 = next(suppl)\n\
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>>> mol2 = next(suppl)\n\
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>>> suppl.reset()\n\
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>>> mol3 = next(suppl)\n\n\
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# mol3 and mol1 are the same:\
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>>> MolToSmiles(mol3)==MolToSmiles(mol1)\n\
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\n\
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3) Random Access: all molecules are constructed as soon as we ask for the\n\
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length:\n\n\
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>>> suppl = TDTMolSupplier('in.smi')\n\
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>>> nMols = len(suppl)\n\
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>>> for i in range(nMols):\n\
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... suppl[i].GetNumAtoms()\n\
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\n\
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Properties in the file are used to set properties on each molecule.\n\
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The properties are accessible using the mol.GetProp(propName) method.\n\
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\n";
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struct tdtmolsup_wrap {
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static void wrap() {
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python::class_<TDTMolSupplier, boost::noncopyable>(
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"TDTMolSupplier", tdtMolSupplierClassDoc.c_str(), python::init<>())
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.def(python::init<std::string, std::string, int, int, bool>(
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(python::arg("fileName"), python::arg("nameRecord") = "",
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python::arg("confId2D") = -1, python::arg("confId3D") = -1,
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python::arg("sanitize") = true)))
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.def("__iter__",
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(TDTMolSupplier * (*)(TDTMolSupplier *)) & MolSupplIter,
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python::return_internal_reference<1>())
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.def(NEXT_METHOD, (ROMol * (*)(TDTMolSupplier *)) & MolSupplNext,
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"Returns the next molecule in the file. Raises _StopIteration_ "
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"on EOF.\n",
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python::return_value_policy<python::manage_new_object>())
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.def("__getitem__",
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(ROMol * (*)(TDTMolSupplier *, int)) & MolSupplGetItem,
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python::return_value_policy<python::manage_new_object>())
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.def("reset", &TDTMolSupplier::reset,
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"Resets our position in the file to the beginning.\n")
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.def("__len__", &TDTMolSupplier::length)
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.def("SetData", &TDTMolSupplier::setData, "Sets the text to be parsed",
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(python::arg("self"), python::arg("data"),
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python::arg("nameRecord") = "", python::arg("confId2D") = -1,
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python::arg("confId3D") = -1, python::arg("sanitize") = true))
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.def("GetItemText", &TDTMolSupplier::getItemText,
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"returns the text for an item",
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(python::arg("self"), python::arg("index")));
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};
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};
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} // namespace RDKit
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void wrap_tdtsupplier() { RDKit::tdtmolsup_wrap::wrap(); }
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