mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
da6cd73168
* run clang-format-18 across Code/*.cpp and Code/*.h * run clang-format-18 across External
93 lines
2.5 KiB
C++
93 lines
2.5 KiB
C++
//
|
|
// Copyright (C) 2018-2021 Susan H. Leung and other RDKit contributors
|
|
//
|
|
// @@ 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 {
|
|
|
|
#include "fragmentPatterns.in"
|
|
|
|
FragmentCatalogParams::FragmentCatalogParams(const std::string &fgroupFile) {
|
|
d_funcGroups.clear();
|
|
if (fgroupFile.empty()) {
|
|
d_funcGroups = readFuncGroups(defaults::defaultFragments);
|
|
} else {
|
|
d_funcGroups = readFuncGroups(fgroupFile);
|
|
}
|
|
}
|
|
|
|
FragmentCatalogParams::FragmentCatalogParams(std::istream &fgroupStream) {
|
|
d_funcGroups.clear();
|
|
d_funcGroups = readFuncGroups(fgroupStream);
|
|
}
|
|
|
|
FragmentCatalogParams::FragmentCatalogParams(
|
|
const std::vector<std::pair<std::string, std::string>> &data) {
|
|
d_funcGroups.clear();
|
|
d_funcGroups = readFuncGroups(data);
|
|
};
|
|
|
|
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 &) {
|
|
UNDER_CONSTRUCTION("not implemented");
|
|
}
|
|
|
|
void FragmentCatalogParams::initFromString(const std::string &) {
|
|
UNDER_CONSTRUCTION("not implemented");
|
|
}
|
|
|
|
} // namespace MolStandardize
|
|
} // namespace RDKit
|