1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
|
// $Id$
//
// Copyright (C) 2003-2006 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.
//
#include <RDBoost/python.h>
#include <string>
#include <DataStructs/BitVects.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/FragCatalog/FragCatalogEntry.h>
#include <GraphMol/FragCatalog/FragCatGenerator.h>
#include <GraphMol/FragCatalog/FragCatParams.h>
#include <Catalogs/Catalog.h>
#include <Catalogs/CatalogParams.h>
namespace python = boost::python;
namespace RDKit {
struct fragparams_wrapper {
static void wrap() {
// this exposed to be read only
// i.e. one constructed there can be no changes done to the parameter object
python::class_<FragCatParams>("FragCatParams",
python::init<int, int, std::string>())
.def(python::init<int, int, std::string, double>())
.def("GetTypeString", &FragCatParams::getTypeStr)
.def("GetUpperFragLength", &FragCatParams::getUpperFragLength)
.def("GetLowerFragLength", &FragCatParams::getLowerFragLength)
.def("GetTolerance", &FragCatParams::getTolerance)
.def("GetNumFuncGroups", &FragCatParams::getNumFuncGroups)
.def("GetFuncGroup", (const ROMol* (FragCatParams::*)(int) const) &
FragCatParams::getFuncGroup,
python::return_value_policy<python::reference_existing_object>())
.def("Serialize", &FragCatParams::Serialize);
};
};
}
void wrap_fragparams() { RDKit::fragparams_wrapper::wrap(); }
|
