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//
// 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 "TautomerCatalogParams.h"
#include "TautomerCatalogUtils.h"
#include <GraphMol/RDKitBase.h>
#include <sstream>
namespace RDKit {
namespace MolStandardize {
#include "tautomerTransforms.in"
#include "tautomerTransforms.v1.in"
TautomerCatalogParams::TautomerCatalogParams(const std::string &tautomerFile) {
d_transforms.clear();
if (tautomerFile.empty()) {
d_transforms = readTautomers(defaults::defaultTautomerTransforms);
} else {
d_transforms = readTautomers(tautomerFile);
}
}
TautomerCatalogParams::TautomerCatalogParams(
const TautomerTransformDefs &data) {
d_transforms.clear();
d_transforms = readTautomers(data);
}
TautomerCatalogParams::TautomerCatalogParams(
const TautomerCatalogParams &other) {
d_typeStr = other.d_typeStr;
d_transforms.clear();
const std::vector<TautomerTransform> &transforms = other.getTransforms();
for (const auto &transform : transforms) {
d_transforms.push_back(transform);
}
}
TautomerCatalogParams::~TautomerCatalogParams() {}
const std::vector<TautomerTransform> &TautomerCatalogParams::getTransforms()
const {
return d_transforms;
}
const TautomerTransform TautomerCatalogParams::getTransform(
unsigned int fid) const {
URANGE_CHECK(fid, d_transforms.size());
return d_transforms[fid]; //.get();
}
void TautomerCatalogParams::toStream(std::ostream &ss) const {
ss << d_transforms.size() << "\n";
}
std::string TautomerCatalogParams::Serialize() const {
std::stringstream ss;
toStream(ss);
return ss.str();
}
void TautomerCatalogParams::initFromStream(std::istream &) {
UNDER_CONSTRUCTION("not implemented");
}
void TautomerCatalogParams::initFromString(const std::string &) {
UNDER_CONSTRUCTION("not implemented");
}
} // namespace MolStandardize
} // namespace RDKit
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