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// $Id: FragCatalog.cpp 1528 2010-09-26 17:04:37Z glandrum $
//
// 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/Wrap.h>
#include <boost/python.hpp>
#include <GraphMol/FragCatalog/FragCatGenerator.h>
#include <GraphMol/FragCatalog/FragCatParams.h>
#include <GraphMol/FragCatalog/FragCatalogEntry.h>
namespace python = boost::python;
namespace RDKit{
struct fragcatalog_pickle_suite : python::pickle_suite
{
static python::tuple
getinitargs(const FragCatalog& self)
{
std::string res;
res = self.Serialize();
return python::make_tuple(res);
};
};
unsigned int GetBitEntryId(const FragCatalog *self,unsigned int idx){
if(idx > self->getFPLength())
throw_index_error(idx);
return self->getIdOfEntryWithBitId(idx);
}
unsigned int GetEntryBitId(const FragCatalog *self,unsigned int idx){
if(idx > self->getNumEntries())
throw_index_error(idx);
return self->getEntryWithIdx(idx)->getBitId();
}
std::string GetEntryDescription(const FragCatalog *self,unsigned int idx){
if(idx > self->getNumEntries())
throw_index_error(idx);
return self->getEntryWithIdx(idx)->getDescription();
}
std::string GetBitDescription(const FragCatalog *self,unsigned int idx){
if(idx > self->getFPLength())
throw_index_error(idx);
return self->getEntryWithBitId(idx)->getDescription();
}
unsigned int GetEntryOrder(const FragCatalog *self,unsigned int idx){
if(idx > self->getNumEntries())
throw_index_error(idx);
return self->getEntryWithIdx(idx)->getOrder();
}
unsigned int GetBitOrder(const FragCatalog *self,unsigned int idx){
if(idx > self->getFPLength())
throw_index_error(idx);
return self->getEntryWithBitId(idx)->getOrder();
}
INT_VECT GetEntryFuncGroupIds(const FragCatalog *self,unsigned int idx){
if(idx > self->getNumEntries())
throw_index_error(idx);
INT_VECT res;
INT_INT_VECT_MAP gps = self->getEntryWithIdx(idx)->getFuncGroupMap();
for(INT_INT_VECT_MAP::const_iterator i=gps.begin();i!=gps.end();i++){
for(INT_VECT_CI ivci=i->second.begin();ivci!=i->second.end();ivci++){
res.push_back(*ivci);
}
}
return res;
}
INT_VECT GetBitFuncGroupIds(const FragCatalog *self,unsigned int idx){
if(idx > self->getFPLength())
throw_index_error(idx);
INT_VECT res;
INT_INT_VECT_MAP gps = self->getEntryWithBitId(idx)->getFuncGroupMap();
for(INT_INT_VECT_MAP::const_iterator i=gps.begin();i!=gps.end();i++){
for(INT_VECT_CI ivci=i->second.begin();ivci!=i->second.end();ivci++){
res.push_back(*ivci);
}
}
return res;
}
INT_VECT GetEntryDownIds(const FragCatalog *self,unsigned int idx){
if(idx > self->getNumEntries())
throw_index_error(idx);
return self->getDownEntryList(idx);
}
DOUBLE_VECT GetBitDiscrims(const FragCatalog *self,unsigned int idx){
if(idx > self->getFPLength())
throw_index_error(idx);
DOUBLE_VECT res;
const FragCatalogEntry *entry=self->getEntryWithBitId(idx);
Subgraphs::DiscrimTuple tmp=entry->getDiscrims();
res.push_back(tmp.get<0>());
res.push_back(tmp.get<1>());
res.push_back(tmp.get<2>());
return res;
}
struct fragcat_wrapper {
static void wrap() {
// FIX: none of the functions giving access to the entries in the catalog
// are being exposed to python
// right now, adding entries for example should happen through the
// FragCatGenerator
python::class_<FragCatalog>("FragCatalog", python::init<FragCatParams *>())
.def(python::init<const std::string &>())
.def("GetNumEntries", &FragCatalog::getNumEntries)
.def("GetFPLength", &FragCatalog::getFPLength)
.def("GetCatalogParams", (FragCatParams* (FragCatalog::*)())&FragCatalog::getCatalogParams,
python::return_value_policy<python::reference_existing_object>())
.def("Serialize", &FragCatalog::Serialize)
.def("GetBitDescription", &GetBitDescription)
.def("GetBitOrder", &GetBitOrder)
.def("GetBitFuncGroupIds", &GetBitFuncGroupIds)
.def("GetBitEntryId", &GetBitEntryId)
.def("GetEntryBitId", &GetEntryBitId)
.def("GetEntryDescription", &GetEntryDescription)
.def("GetEntryOrder", &GetEntryOrder)
.def("GetEntryFuncGroupIds", &GetEntryFuncGroupIds)
.def("GetEntryDownIds", &GetEntryDownIds)
.def("GetBitDiscrims", &GetBitDiscrims)
// enable pickle support
.def_pickle(fragcatalog_pickle_suite())
;
};
};
} //end of namespace
void wrap_fragcat() {
RDKit::fragcat_wrapper::wrap();
}
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