mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
92d5d2c657
* clean up iterator defs in types.h * do not use auto for inline constexpr * restore undef max,min * restore types.h declarations
100 lines
2.6 KiB
C++
100 lines
2.6 KiB
C++
// $Id$
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//
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// Copyright (C) 2003-2008 Greg Landrum and Rational Discovery LLC
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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 "FragCatParams.h"
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#include "FragCatalogUtils.h"
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#include <GraphMol/RDKitBase.h>
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#include <sstream>
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#include <cstdint>
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namespace RDKit {
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using std::int32_t;
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using std::uint32_t;
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FragCatParams::FragCatParams(unsigned int lLen, unsigned int uLen,
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const std::string &fgroupFile, double tol) {
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d_funcGroups.clear();
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d_typeStr = "Fragment Catalog Parameters";
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CHECK_INVARIANT(lLen <= uLen,
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"The upper length for fragments must be >= lower length");
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d_lowerFragLen = lLen;
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d_upperFragLen = uLen;
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d_tolerance = tol;
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d_funcGroups = readFuncGroups(fgroupFile);
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}
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FragCatParams::FragCatParams(const FragCatParams &other) {
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d_funcGroups.clear();
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d_typeStr = other.getTypeStr();
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d_lowerFragLen = other.getLowerFragLength();
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d_upperFragLen = other.getUpperFragLength();
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d_tolerance = other.getTolerance();
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const MOL_SPTR_VECT &ofgrps = other.getFuncGroups();
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for (auto fgi : ofgrps) {
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auto *nmol = new ROMol(*fgi);
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d_funcGroups.emplace_back(nmol);
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}
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}
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FragCatParams::FragCatParams(const std::string &pickle) {
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d_typeStr = "Fragment Catalog Parameters";
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this->initFromString(pickle);
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}
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FragCatParams::~FragCatParams() {}
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const MOL_SPTR_VECT &FragCatParams::getFuncGroups() const {
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return d_funcGroups;
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}
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const ROMol *FragCatParams::getFuncGroup(unsigned int fid) const {
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URANGE_CHECK(fid, d_funcGroups.size());
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return d_funcGroups[fid].get();
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}
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void FragCatParams::toStream(std::ostream &ss) const {
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ss << d_lowerFragLen << " " << d_upperFragLen << " " << d_tolerance << "\n";
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ss << d_funcGroups.size() << "\n";
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for (const auto &d_funcGroup : d_funcGroups) {
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std::string text;
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d_funcGroup->getProp(common_properties::_Name, text);
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ss << text;
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ss << "\t";
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d_funcGroup->getProp(common_properties::_fragSMARTS, text);
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ss << text;
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ss << "\n";
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}
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}
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std::string FragCatParams::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 FragCatParams::initFromString(const std::string &text) {
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std::stringstream ss(text);
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initFromStream(ss);
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}
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void FragCatParams::initFromStream(std::istream &ss) {
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ss >> d_lowerFragLen;
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ss >> d_upperFragLen;
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ss >> d_tolerance;
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int nGroups;
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ss >> nGroups;
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// std::cout << "Reading " << nGroups << " Groups" << std::endl;
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d_funcGroups = readFuncGroups(ss, nGroups);
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}
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} // namespace RDKit
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