mirror of
https://github.com/rdkit/rdkit.git
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ec366c1ab7
* a round of cleanups courtesy of PVS studio * add a test to make sure that a warning is a false alarm * bug fix * Fix a UFF bug * more PVS studio cleanups * next round of PVS studio cleanups * completely remove the chances for that bug * changes in response to review * add an additional test + a bit of reformatting that snuck in
57 lines
1.5 KiB
C++
57 lines
1.5 KiB
C++
//
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// Copyright (C) 2018 Susan H. Leung
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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 <RDGeneral/export.h>
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#ifndef __RD_ACIDBASE_CATALOG_ENTRY_H__
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#define __RD_ACIDBASE_CATALOG_ENTRY_H__
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#include <Catalogs/CatalogEntry.h>
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#include <GraphMol/Subgraphs/Subgraphs.h>
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#include <GraphMol/Substruct/SubstructMatch.h>
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#include <GraphMol/ChemReactions/Reaction.h>
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#include "AcidBaseCatalogParams.h"
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#include <GraphMol/RDKitBase.h>
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namespace RDKit {
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namespace MolStandardize {
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class RDKIT_MOLSTANDARDIZE_EXPORT AcidBaseCatalogEntry
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: public RDCatalog::CatalogEntry {
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public:
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AcidBaseCatalogEntry() {
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d_descrip = "";
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dp_props = new Dict();
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setBitId(-1);
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}
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~AcidBaseCatalogEntry() override {
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delete dp_props;
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dp_props = nullptr;
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}
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// TODO Catalog.h requires a getOrder function
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unsigned int getOrder() const { return 0; } // dp_mol->getNumBonds(); }
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void toStream(std::ostream &ss) const override;
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std::string Serialize() const override;
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void initFromStream(std::istream &ss) override;
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void initFromString(const std::string &text) override;
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private:
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std::shared_ptr<std::pair<ROMOL_SPTR, ROMOL_SPTR>> dp_pair;
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Dict *dp_props;
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std::string d_descrip;
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}; // class AcidBaseCatalogEntry
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} // namespace MolStandardize
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} // namespace RDKit
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#endif
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