mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
9f103a9913
* Fixes #2383 (tests coming in the next commit) Minor typo fix Fixes a "bug" in one of the default transforms * Adds support for directly providing normalization parameter data instead of requiring the use of a text file. * allow fragment removers to be initialized with string data * remove unicode * allow the reionizer to be initialized from a stream
76 lines
1.9 KiB
C++
76 lines
1.9 KiB
C++
//
|
|
// 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 "AcidBaseCatalogParams.h"
|
|
#include "AcidBaseCatalogUtils.h"
|
|
#include <GraphMol/RDKitBase.h>
|
|
#include <sstream>
|
|
|
|
namespace RDKit {
|
|
namespace MolStandardize {
|
|
|
|
AcidBaseCatalogParams::AcidBaseCatalogParams(const std::string &acidBaseFile) {
|
|
d_pairs.clear();
|
|
d_pairs = readPairs(acidBaseFile);
|
|
}
|
|
|
|
AcidBaseCatalogParams::AcidBaseCatalogParams(std::istream &acidBaseFile) {
|
|
d_pairs.clear();
|
|
d_pairs = readPairs(acidBaseFile);
|
|
}
|
|
|
|
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.push_back(
|
|
std::pair<ROMOL_SPTR, ROMOL_SPTR>(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 &ss) {
|
|
RDUNUSED_PARAM(ss);
|
|
UNDER_CONSTRUCTION("not implemented");
|
|
}
|
|
|
|
void AcidBaseCatalogParams::initFromString(const std::string &text) {
|
|
RDUNUSED_PARAM(text);
|
|
UNDER_CONSTRUCTION("not implemented");
|
|
}
|
|
|
|
} // namespace MolStandardize
|
|
} // namespace RDKit
|