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MultithreadedSDMolSupplier.h
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//
// Copyright (C) 2020 Shrey Aryan
//
// @@ 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.
//
#ifdef RDK_BUILD_THREADSAFE_SSS
#ifndef MULTITHREADED_SD_MOL_SUPPLIER
#define MULTITHREADED_SD_MOL_SUPPLIER
#include "MultithreadedMolSupplier.h"
namespace RDKit {
//! This class is still a bit experimental and the public API may change
//! in future releases.
class RDKIT_FILEPARSERS_EXPORT MultithreadedSDMolSupplier
: public MultithreadedMolSupplier {
public:
explicit MultithreadedSDMolSupplier(
const std::string &fileName, bool sanitize = true, bool removeHs = true,
bool strictParsing = true, unsigned int numWriterThreads = 1,
size_t sizeInputQueue = 5, size_t sizeOutputQueue = 5);
explicit MultithreadedSDMolSupplier(
std::istream *inStream, bool takeOwnership = true, bool sanitize = true,
bool removeHs = true, bool strictParsing = true,
unsigned int numWriterThreads = 1, size_t sizeInputQueue = 5,
size_t sizeOutputQueue = 5);
MultithreadedSDMolSupplier();
~MultithreadedSDMolSupplier() override;
void init() override {}
void checkForEnd();
bool getEnd() const override;
void setProcessPropertyLists(bool val) { df_processPropertyLists = val; }
bool getProcessPropertyLists() const { return df_processPropertyLists; }
bool getEOFHitOnRead() const { return df_eofHitOnRead; }
//! reads next record and returns whether or not EOF was hit
bool extractNextRecord(std::string &record, unsigned int &lineNum,
unsigned int &index) override;
void readMolProps(ROMol *mol, std::istringstream &inStream);
//! parses the record and returns the resulting molecule
ROMol *processMoleculeRecord(const std::string &record,
unsigned int lineNum) override;
private:
void initFromSettings(bool takeOwnership, bool sanitize, bool removeHs,
bool strictParsing, unsigned int numWriterThreads,
size_t sizeInputQueue, size_t sizeOutputQueue);
private:
bool df_end = false; //!< have we reached the end of the file?
int d_line = 0; //!< line number we are currently on
bool df_sanitize = true, df_removeHs = true, df_strictParsing = true;
bool df_processPropertyLists = true;
bool df_eofHitOnRead = false;
unsigned int d_currentRecordId = 1; //!< current record id
};
} // namespace RDKit
#endif
#endif
MultithreadedMolSupplier.h
RDKIT_FILEPARSERS_EXPORT
#define RDKIT_FILEPARSERS_EXPORT
Definition export.h:161
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition RDValue-doublemagic.h:372