10#ifdef RDK_BUILD_THREADSAFE_SSS
11#ifndef MULTITHREADED_SD_MOL_SUPPLIER
12#define MULTITHREADED_SD_MOL_SUPPLIER
16namespace FileParsers {
23 explicit MultithreadedSDMolSupplier(
24 const std::string &fileName,
const Parameters ¶ms = Parameters(),
25 const MolFileParserParams &parseParams = MolFileParserParams());
27 explicit MultithreadedSDMolSupplier(
28 std::istream *inStream,
bool takeOwnership =
true,
29 const Parameters ¶ms = Parameters(),
30 const MolFileParserParams &parseParams = MolFileParserParams());
32 MultithreadedSDMolSupplier();
33 ~MultithreadedSDMolSupplier()
override;
34 void init()
override {}
37 bool getEnd()
const override;
38 void setProcessPropertyLists(
bool val) { df_processPropertyLists = val; }
39 bool getProcessPropertyLists()
const {
return df_processPropertyLists; }
40 bool getEOFHitOnRead()
const {
return df_eofHitOnRead; }
43 bool extractNextRecord(std::string &record,
unsigned int &lineNum,
44 unsigned int &index)
override;
45 void readMolProps(RWMol &mol, std::istringstream &inStream);
47 RWMol *processMoleculeRecord(
const std::string &record,
48 unsigned int lineNum)
override;
51 void initFromSettings(
bool takeOwnership,
const Parameters ¶ms,
52 const MolFileParserParams &parseParams);
56 bool df_processPropertyLists =
true;
57 bool df_eofHitOnRead =
false;
58 unsigned int d_currentRecordId = 1;
59 MolFileParserParams d_parseParams;
69 using ContainedType = v2::FileParsers::MultithreadedSDMolSupplier;
70 MultithreadedSDMolSupplier() {}
71 explicit MultithreadedSDMolSupplier(
72 const std::string &fileName,
bool sanitize =
true,
bool removeHs =
true,
73 bool strictParsing =
true,
unsigned int numWriterThreads = 1,
74 size_t sizeInputQueue = 5,
size_t sizeOutputQueue = 5) {
75 v2::FileParsers::MultithreadedSDMolSupplier::Parameters params;
76 params.numWriterThreads = numWriterThreads;
77 params.sizeInputQueue = sizeInputQueue;
78 params.sizeOutputQueue = sizeOutputQueue;
79 v2::FileParsers::MolFileParserParams parseParams;
80 parseParams.sanitize = sanitize;
82 parseParams.strictParsing = strictParsing;
84 dp_supplier.reset(
new v2::FileParsers::MultithreadedSDMolSupplier(
85 fileName, params, parseParams));
88 explicit MultithreadedSDMolSupplier(
89 std::istream *inStream,
bool takeOwnership =
true,
bool sanitize =
true,
90 bool removeHs =
true,
bool strictParsing =
true,
91 unsigned int numWriterThreads = 1,
size_t sizeInputQueue = 5,
92 size_t sizeOutputQueue = 5) {
93 v2::FileParsers::MultithreadedSDMolSupplier::Parameters params;
94 params.numWriterThreads = numWriterThreads;
95 params.sizeInputQueue = sizeInputQueue;
96 params.sizeOutputQueue = sizeOutputQueue;
97 v2::FileParsers::MolFileParserParams parseParams;
98 parseParams.sanitize = sanitize;
100 parseParams.strictParsing = strictParsing;
102 dp_supplier.reset(
new v2::FileParsers::MultithreadedSDMolSupplier(
103 inStream, takeOwnership, params, parseParams));
107 bool getEOFHitOnRead()
const {
109 return static_cast<ContainedType *
>(dp_supplier.get())->getEOFHitOnRead();
118 unsigned int getLastRecordId()
const {
120 return static_cast<ContainedType *
>(dp_supplier.get())->getLastRecordId();
123 std::string getLastItemText()
const {
125 return static_cast<ContainedType *
>(dp_supplier.get())->getLastItemText();
127 void setProcessPropertyLists(
bool val) {
129 static_cast<ContainedType *
>(dp_supplier.get())
130 ->setProcessPropertyLists(val);
132 bool getProcessPropertyLists()
const {
134 return static_cast<ContainedType *
>(dp_supplier.get())
135 ->getProcessPropertyLists();
#define PRECONDITION(expr, mess)
#define RDKIT_FILEPARSERS_EXPORT
RDKIT_GRAPHMOL_EXPORT ROMol * removeHs(const ROMol &mol, bool implicitOnly=false, bool updateExplicitCount=false, bool sanitize=true)
returns a copy of a molecule with hydrogens removed
bool rdvalue_is(const RDValue_cast_t)