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https://github.com/rdkit/rdkit.git
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6224a42516
* unused vars in bison parser cleanup * initialization order in TopologicalTorsionGenerator * unused params in SLN bison * sln flex unused params * throwing destructor in TDTWriter * signed comparison in substructmethods * unused input param in smiles/smarts bison * unused ms param in sln bison * signed comparison in FingerprintGenerator * store return of fscanf in StructCheckerOptions * unreferenced var in catch * uninitialized value in FileParserUtils * avoid override overload warning in MolDraw2DSVG * non-final overrides in Validate.h * unused static var in Avalon * unused vars in catch blocks * make AvalonTools avalonSimilarityBits & avalonSSSBits const int * assert fscanf result in StructCheckerOptions
77 lines
3.8 KiB
C++
Executable File
77 lines
3.8 KiB
C++
Executable File
// $Id: AvalonTools.h 1897 2011-12-23 06:17:39Z glandrum $
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//
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// Created by Greg Landrum, July 2008
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//
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#ifndef __AVALONTOOLS_H__
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#define __AVALONTOOLS_H__
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#include <string>
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#include <RDGeneral/export.h>
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#include <GraphMol/RDKitBase.h>
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#include <DataStructs/ExplicitBitVect.h>
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#include <DataStructs/SparseIntVect.h>
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#include <vector>
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#include <boost/cstdint.hpp>
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namespace AvalonTools {
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const int avalonSSSBits = 0x007FFF;
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const int avalonSimilarityBits = 0xF07FFF;
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RDKIT_AVALONLIB_EXPORT std::string getCanonSmiles(RDKit::ROMol &mol,
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int flags = -1);
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RDKIT_AVALONLIB_EXPORT void getAvalonCountFP(
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const RDKit::ROMol &mol, RDKit::SparseIntVect<boost::uint32_t> &res,
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unsigned int nBits = 512, bool isQuery = false, bool resetVect = true,
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unsigned int bitFlags = avalonSSSBits);
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RDKIT_AVALONLIB_EXPORT void getAvalonFP(const RDKit::ROMol &mol,
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ExplicitBitVect &res,
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unsigned int nBits = 512,
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bool isQuery = false,
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bool resetVect = true,
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unsigned int bitFlags = avalonSSSBits);
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RDKIT_AVALONLIB_EXPORT void getAvalonFP(const RDKit::ROMol &mol,
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std::vector<boost::uint32_t> &res,
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unsigned int nBits = 512,
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bool isQuery = false,
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bool resetVect = true,
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unsigned int bitFlags = avalonSSSBits);
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RDKIT_AVALONLIB_EXPORT unsigned int set2DCoords(RDKit::ROMol &mol,
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bool clearConfs = true);
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RDKIT_AVALONLIB_EXPORT std::string getCanonSmiles(const std::string &data,
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bool isSmiles,
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int flags = -1);
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RDKIT_AVALONLIB_EXPORT void getAvalonCountFP(
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const std::string &data, bool isSmiles,
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RDKit::SparseIntVect<boost::uint32_t> &res, unsigned int nBits = 512,
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bool isQuery = false, unsigned int bitFlags = avalonSSSBits);
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RDKIT_AVALONLIB_EXPORT void getAvalonFP(const std::string &data, bool isSmiles,
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ExplicitBitVect &res,
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unsigned int nBits = 512,
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bool isQuery = false,
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bool resetVect = true,
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unsigned int bitFlags = avalonSSSBits);
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RDKIT_AVALONLIB_EXPORT void getAvalonFP(const std::string &data, bool isSmiles,
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std::vector<boost::uint32_t> &res,
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unsigned int nBits = 512,
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bool isQuery = false,
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bool resetVect = true,
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unsigned int bitFlags = avalonSSSBits);
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RDKIT_AVALONLIB_EXPORT std::string set2DCoords(const std::string &data,
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bool isSmiles);
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RDKIT_AVALONLIB_EXPORT int initCheckMol(const std::string &optString);
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RDKIT_AVALONLIB_EXPORT RDKit::ROMOL_SPTR checkMol(int &errors,
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RDKit::ROMol &inMol);
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RDKIT_AVALONLIB_EXPORT RDKit::ROMOL_SPTR checkMol(int &errors,
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const std::string &data,
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bool isSmiles);
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RDKIT_AVALONLIB_EXPORT std::pair<std::string, int> checkMolString(
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const std::string &data, bool isSmiles);
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RDKIT_AVALONLIB_EXPORT std::string getCheckMolLog();
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RDKIT_AVALONLIB_EXPORT void closeCheckMolFiles();
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} // namespace AvalonTools
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#endif
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