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// $Id$
//
// Copyright (C) 2005-2010 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>
// ours
#include <GraphMol/FileParsers/MolWriters.h>
#include <GraphMol/RDKitBase.h>
#include "rdchem.h"
#include <RDBoost/PySequenceHolder.h>
#include <RDBoost/python_streambuf.h>
namespace python = boost::python;
namespace RDKit {
using boost_adaptbx::python::streambuf;
TDTWriter *getTDTWriter(python::object &fileobj) {
// FIX: minor leak here
auto *sb = new streambuf(fileobj);
auto *ost = new streambuf::ostream(*sb);
return new TDTWriter(ost, true);
}
void SetTDTWriterProps(TDTWriter &writer, python::object props) {
// convert the python list to a STR_VECT
STR_VECT propNames;
PySequenceHolder<std::string> seq(props);
for (unsigned int i = 0; i < seq.size(); i++) {
propNames.push_back(seq[i]);
}
writer.setProps(propNames);
}
struct tdtwriter_wrap {
static void wrap() {
std::string docStr =
"Constructor.\n\n"
" If a string argument is provided, it will be treated as the name "
"of the output file.\n"
" If a file-like object is provided, output will be sent there.\n\n";
python::class_<TDTWriter, boost::noncopyable>(
"TDTWriter", "A class for writing molecules to TDT files.\n",
python::no_init)
.def("__init__", python::make_constructor(&getTDTWriter))
.def(python::init<std::string>(python::args("fileName"),
docStr.c_str()))
.def("SetProps", SetTDTWriterProps,
"Sets the properties to be written to the output file\n\n"
" ARGUMENTS:\n\n"
" - props: a list or tuple of property names\n\n")
.def("write", &TDTWriter::write,
(python::arg("self"), python::arg("mol"),
python::arg("confId") = defaultConfId),
"Writes a molecule to the output file.\n\n"
" ARGUMENTS:\n\n"
" - mol: the Mol to be written\n"
" - confId: (optional) ID of the conformation to write\n\n")
.def("flush", &TDTWriter::flush,
"Flushes the output file (forces the disk file to be "
"updated).\n\n")
.def("close", &TDTWriter::close,
"Flushes the output file and closes it. The Writer cannot be used "
"after this.\n\n")
.def("NumMols", &TDTWriter::numMols,
"Returns the number of molecules written so far.\n\n")
.def("SetWrite2D", &TDTWriter::setWrite2D,
(python::arg("self"), python::arg("state") = true),
"causes 2D conformations to be written (default is 3D "
"conformations)")
.def("GetWrite2D", &TDTWriter::getWrite2D)
.def("SetWriteNames", &TDTWriter::setWriteNames,
(python::arg("self"), python::arg("state") = true),
"causes names to be written to the output file as NAME records")
.def("GetWriteNames", &TDTWriter::getWriteNames)
.def("SetNumDigits", &TDTWriter::setNumDigits,
"sets the number of digits to be written for coordinates")
.def("GetNumDigits", &TDTWriter::getNumDigits);
};
};
}
void wrap_tdtwriter() { RDKit::tdtwriter_wrap::wrap(); }
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