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//
// Copyright (C) 2018 Susan H. Leung
//
// @@ 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 "FragmentCatalogParams.h"
#include "FragmentCatalogUtils.h"
#include <GraphMol/RDKitBase.h>
#include <sstream>
namespace RDKit {
namespace MolStandardize {
FragmentCatalogParams::FragmentCatalogParams(const std::string &fgroupFile) {
d_funcGroups.clear();
d_funcGroups = readFuncGroups(fgroupFile);
}
FragmentCatalogParams::FragmentCatalogParams(
const FragmentCatalogParams &other) {
d_typeStr = other.d_typeStr;
d_funcGroups.clear();
const std::vector<std::shared_ptr<ROMol>> &ofgrps = other.getFuncGroups();
for (auto &fgi : ofgrps) {
std::shared_ptr<ROMol> nmol(new ROMol(*fgi));
d_funcGroups.push_back(nmol);
}
}
FragmentCatalogParams::~FragmentCatalogParams() {}
const std::vector<std::shared_ptr<ROMol>>
&FragmentCatalogParams::getFuncGroups() const {
return d_funcGroups;
}
const ROMol *FragmentCatalogParams::getFuncGroup(unsigned int fid) const {
URANGE_CHECK(fid, d_funcGroups.size());
return d_funcGroups[fid].get();
}
void FragmentCatalogParams::toStream(std::ostream &ss) const {
ss << d_funcGroups.size() << "\n";
// for (const auto &d_funcGroup : d_funcGroups) {
// std::string text;
// d_funcGroup->getProp(common_properties::_Name, text);
// ss << text;
// ss << "\t";
// d_funcGroup->getProp(common_properties::_fragSMARTS, text);
// ss << text;
// ss << "\n";
// }
}
std::string FragmentCatalogParams::Serialize() const {
std::stringstream ss;
toStream(ss);
return ss.str();
}
void FragmentCatalogParams::initFromStream(std::istream &ss) {
RDUNUSED_PARAM(ss);
UNDER_CONSTRUCTION("not implemented");
}
void FragmentCatalogParams::initFromString(const std::string &text) {
RDUNUSED_PARAM(text);
UNDER_CONSTRUCTION("not implemented");
}
} // namespace MolStandardize
} // namespace RDKit
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