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* run clang-format-18 across Code/*.cpp and Code/*.h * run clang-format-18 across External
86 lines
2.2 KiB
C++
86 lines
2.2 KiB
C++
//
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// Copyright (C) 2018-2021 Susan H. Leung and other RDKit contributors
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include "AcidBaseCatalogParams.h"
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#include "AcidBaseCatalogUtils.h"
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#include <GraphMol/RDKitBase.h>
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#include <sstream>
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namespace RDKit {
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namespace MolStandardize {
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#include "acid_base_pairs.in"
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AcidBaseCatalogParams::AcidBaseCatalogParams(const std::string &acidBaseFile) {
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d_pairs.clear();
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if (acidBaseFile.empty()) {
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d_pairs = readPairs(defaults::defaultAcidBasePairs);
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} else {
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d_pairs = readPairs(acidBaseFile);
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}
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}
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AcidBaseCatalogParams::AcidBaseCatalogParams(std::istream &acidBaseFile) {
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d_pairs.clear();
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d_pairs = readPairs(acidBaseFile);
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}
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AcidBaseCatalogParams::AcidBaseCatalogParams(
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const std::vector<std::tuple<std::string, std::string, std::string>>
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&data) {
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d_pairs.clear();
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d_pairs = readPairs(data);
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}
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AcidBaseCatalogParams::AcidBaseCatalogParams(
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const AcidBaseCatalogParams &other) {
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d_typeStr = other.d_typeStr;
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d_pairs.clear();
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const std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> &abpairs =
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other.getPairs();
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for (auto &pairi : abpairs) {
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d_pairs.emplace_back(pairi.first, pairi.second);
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}
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}
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AcidBaseCatalogParams::~AcidBaseCatalogParams() {}
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const std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> &
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AcidBaseCatalogParams::getPairs() const {
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return d_pairs;
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}
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const std::pair<ROMOL_SPTR, ROMOL_SPTR> AcidBaseCatalogParams::getPair(
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unsigned int fid) const {
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URANGE_CHECK(fid, d_pairs.size());
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return d_pairs[fid];
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}
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void AcidBaseCatalogParams::toStream(std::ostream &ss) const {
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ss << d_pairs.size() << "\n";
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}
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std::string AcidBaseCatalogParams::Serialize() const {
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std::stringstream ss;
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toStream(ss);
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return ss.str();
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}
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void AcidBaseCatalogParams::initFromStream(std::istream &) {
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UNDER_CONSTRUCTION("not implemented");
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}
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void AcidBaseCatalogParams::initFromString(const std::string &) {
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UNDER_CONSTRUCTION("not implemented");
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}
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} // namespace MolStandardize
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} // namespace RDKit
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