Files
rdkit/Code/GraphMol/FileParsers/test_data/O2.sdf
shrey183 8ea1ac6112 [GSoC-2020] Generalized and Multithreaded File Reader (#3363)
* fixed issue #2965

* added test case for issue #2965

* fixed formatting and added comment.

* update

* General Reader files

* removed dependency on boost filesystems

* removed class

* clang-format

* added-comments

* further-cleanup

* added clang-formatting

* braces-for-if-else

* changed error messages, added option for windows file path

* fixed getFileName function

* cleanup

* option for filename without path

* further-cleanup

* added tests for determineFileFormat

* cleanup, const arguments for validate function

* init

* cleanup

* cleanup

* clang-format does not work for CMake

* added RDK_TEST_MULTITHREADED option

* add-flag

* cleanup

* Delete ConcurrentQueue.h

This PR deals with the Generalized File Reader.

* Delete testConcurrentQueue.cpp

This PR deals with the Generalized File Reader.

* no change

* concurrent queue

* print values

* Single Producer Multiple Consumer works

* cleanup

* Producer Consumer Example

* update queue methods and tests

* cleanup

* test

* fixed tests

* cleanup, updated tests

* Delete ProducerConsumer.h

* Delete testProducerConsumer.cpp

* cleanup

* futher cleanup

* changes based on feedback

* make queue non copyable

* psuedocode

* possible implementation

* untested implementation

* change class to typename

* basic-setup

* need to fix segfault

* need to fix blocking

* need to fix blocking

* need to fix blocking

* fix indentation

* one possibility

* without lambda function

* possible fix with some test cases

* performance tests

* added support for record id and item text

* cleanup

* cleanup

* fixed memory leak and added methods with tests for getting last id and item text

* cleanup

* added more test cases with different smi files

* cleanup

* SD mol supplier

* modified the parsing for SDMolSupplier

* cleanup

* cleanup

* new file for testing

* added support for reading molecule properties with tests

* thread-safe logging and exception handling

* cleanup

* without thread safe logging

* cleanup

* cleanup, modified MultithreadedSmilesMolSupplier

* cleanup, made reader and writer functions private

* move O2.sdf

* basic python wrapper with tests

* cleanup, added new methods for python wrappers

* made changes suggested by Andrew

* file and compression formats are case-insensitive

* cannot open files with gzstream

* cleanup

* possible fix for opening compressed streams (SMILES)

* removed seekg() and tellg() methods from multithreadeded suppliers

* cleanup

* test cases for python wrappers

* some wrapper cleanup

* cleanup, removed unused functions

* update the MT tests so that they actually do some work
also includes some cleanup here

* cleanup

* remove iterator_next header include

* added support for multithreaded readers

* use getNumThreadsToUse for multithreaded suppliers

* fixed documentation for multithreaded python wrappers

* commented performance test

* first draft of final evaluation report

* removed inline variables

* first draft getting started in python

* fixed typos in getting started in python

* fixed typos

* fix documentation tests

* fixed documentation tests

* added links to important files and PR

* added perfomance results

* first version of wrappers with compressed streams

* getting rid of streambuf stream method

* modified General File Reader

* make this work when building in non-threads mode

* rename a test

* rename a function in the python API

* rearrange the python test a bit

* disable the stream-based constructors in Python

* mark the multithreaded classes as experimental

Co-authored-by: greg landrum <greg.landrum@gmail.com>
2020-10-09 04:31:05 +02:00

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