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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 "AcidBaseCatalogParams.h"
#include "AcidBaseCatalogUtils.h"
#include <GraphMol/RDKitBase.h>
#include <sstream>
namespace RDKit {
namespace MolStandardize {
#include "acid_base_pairs.in"
AcidBaseCatalogParams::AcidBaseCatalogParams(const std::string &acidBaseFile) {
d_pairs.clear();
if (acidBaseFile.empty()) {
d_pairs = readPairs(defaults::defaultAcidBasePairs);
} else {
d_pairs = readPairs(acidBaseFile);
}
}
AcidBaseCatalogParams::AcidBaseCatalogParams(std::istream &acidBaseFile) {
d_pairs.clear();
d_pairs = readPairs(acidBaseFile);
}
AcidBaseCatalogParams::AcidBaseCatalogParams(
const std::vector<std::tuple<std::string, std::string, std::string>>
&data) {
d_pairs.clear();
d_pairs = readPairs(data);
}
AcidBaseCatalogParams::AcidBaseCatalogParams(
const AcidBaseCatalogParams &other) {
d_typeStr = other.d_typeStr;
d_pairs.clear();
const std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> &abpairs =
other.getPairs();
for (auto &pairi : abpairs) {
d_pairs.emplace_back(pairi.first, pairi.second);
}
}
AcidBaseCatalogParams::~AcidBaseCatalogParams() {}
const std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>>
&AcidBaseCatalogParams::getPairs() const {
return d_pairs;
}
const std::pair<ROMOL_SPTR, ROMOL_SPTR> AcidBaseCatalogParams::getPair(
unsigned int fid) const {
URANGE_CHECK(fid, d_pairs.size());
return d_pairs[fid];
}
void AcidBaseCatalogParams::toStream(std::ostream &ss) const {
ss << d_pairs.size() << "\n";
}
std::string AcidBaseCatalogParams::Serialize() const {
std::stringstream ss;
toStream(ss);
return ss.str();
}
void AcidBaseCatalogParams::initFromStream(std::istream &) {
UNDER_CONSTRUCTION("not implemented");
}
void AcidBaseCatalogParams::initFromString(const std::string &) {
UNDER_CONSTRUCTION("not implemented");
}
} // namespace MolStandardize
} // namespace RDKit
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