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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
62 lines
1.6 KiB
C++
62 lines
1.6 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_PARAMS_H__
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#define __RD_ACIDBASE_CATALOG_PARAMS_H__
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#include <Catalogs/CatalogParams.h>
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#include "AcidBaseCatalogUtils.h"
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#include <GraphMol/RDKitBase.h>
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#include <string>
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#include <vector>
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#include <iostream>
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namespace RDKit {
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class ROMol;
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namespace MolStandardize {
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class RDKIT_MOLSTANDARDIZE_EXPORT AcidBaseCatalogParams
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: public RDCatalog::CatalogParams {
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public:
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AcidBaseCatalogParams() {
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d_typeStr = "AcidBase Catalog Parameters";
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d_pairs.clear();
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}
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AcidBaseCatalogParams(const std::string &acidBaseFile);
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AcidBaseCatalogParams(std::istream &acidBaseFile);
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// copy constructor
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AcidBaseCatalogParams(const AcidBaseCatalogParams &other);
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~AcidBaseCatalogParams() override;
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unsigned int getNumPairs() const {
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return static_cast<unsigned int>(d_pairs.size());
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}
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const std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> &getPairs() const;
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const std::pair<ROMOL_SPTR, ROMOL_SPTR> getPair(unsigned int fid) const;
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void toStream(std::ostream &) 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::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> d_pairs;
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}; // class AcidBaseCatalogParams
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} // namespace MolStandardize
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} // namespace RDKit
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#endif
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