Greg Landrum
45b9aef28b
clang-tidy modernize-use-default-member-init and modernize-use-emplace ( #3190 )
...
* run clang-tidy with modernize-use-default-member-init
* results from modernize-use-emplace
* one uniform initialization per line
otherwise SWIG is unhappy
Co-authored-by: Brian Kelley <fustigator@gmail.com >
2020-05-28 09:07:58 +02:00
Greg Landrum
d41752d558
run clang-tidy with readability-braces-around-statements ( #2899 )
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* run clang-tidy with readability-braces-around-statements
clang-format the results
clean up all the parts that clang-tidy-8 broke
* fix problem on windows
2020-01-25 14:19:32 +01:00
Eisuke Kawashima
5cd27a242f
Fix typo ( #2862 )
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* Fix typo
* Reflect the comments
* Fix more typos
2019-12-31 06:43:27 +01:00
Paolo Tosco
c08ea49bda
- enable building DLLs on Windows ( #1861 )
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* - enable building DLLs on Windows
* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00
Greg Landrum
7c0bb0b743
clang-tidy output
2017-04-22 17:09:24 +02:00
Greg Landrum
2907166444
Add a MultiFPBReader class ( #909 )
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* first pass at a MultiFPBReader in c++
includes initial tests
* first pass at multi-threading; untested
* add multi-threaded test
* multi-threaded tversky
* add multi-threaded contains searches
* allow FPBReader::init() to be called multiple times
* add a cleanup() method to clear out whatever memory we are using
* allow the init() call to be pushed to search-time;
this allows calls to the contained init() methods to be run in separate threads
* make ownership of FPBReader pointers optional
add addReader() method
* Add MultiFPBReader python wrapper
* support multi-threaded initOnSearch
* add a couple of more tests
2016-05-29 09:38:14 -04:00
Greg Landrum
55c96db67e
first pass at block reads
2016-01-19 01:24:32 -05:00
Greg Landrum
37234afa62
passes tests
2016-01-18 10:42:04 +01:00
Greg Landrum
c0a820fb87
tversky basics work; still need better testing at the FPB level
2016-01-18 10:15:05 +01:00
Greg Landrum
38ece3aa62
backup, does not work
2016-01-18 04:23:07 +01:00
Greg Landrum
f08ceff556
report unrecognized chunks
2016-01-12 12:12:50 +01:00
Greg Landrum
de1192efe4
switch to a shared_array
2016-01-12 12:12:50 +01:00
Greg Landrum
d56a9d38b5
get this building on windows
2016-01-12 12:12:46 +01:00
Greg Landrum
6b06bccf3f
clean up the uses of casts in the new code
2016-01-12 12:09:56 +01:00
Greg Landrum
9e7b6a7409
add lazy id reading on the other paths (also not checked)
2016-01-12 12:09:56 +01:00
Greg Landrum
606ae353ca
stop reading in all Ids when in lazy mode
2016-01-12 12:09:56 +01:00
Greg Landrum
700c59ff37
Add doxygen docs
...
Add ExplicitBitVect versions of a few of the methods
Update a couple of copyrights
2016-01-12 12:09:56 +01:00
Greg Landrum
438c1b217b
add fingerprint contains searches (to support SSS screening)
2016-01-12 12:09:55 +01:00
Greg Landrum
8aae258e3c
move responsibility for memory management out of extractBytes
2016-01-12 12:09:55 +01:00
Greg Landrum
88826aea7b
add (and test) functions for converting byte arrays to bitsets and back
2016-01-12 12:09:55 +01:00
Greg Landrum
a6f2aba9b5
remove some printing
2016-01-12 12:09:55 +01:00
Greg Landrum
5af208a1e4
add a lazy mode that does not need to read in the whole database
2016-01-12 12:09:54 +01:00
Greg Landrum
9ae728ef5c
remove the topN arg since it isn't being used and won't save time anyway
2016-01-12 12:09:54 +01:00
Greg Landrum
50e925a478
further lessening of memory management stupidity
2016-01-12 12:09:54 +01:00
Greg Landrum
5e7a7e0238
get a bit smarter about passing around pointers. still lots to do here, but it probably should wait for the c++14 version
2016-01-12 12:09:54 +01:00
Greg Landrum
8722043df8
add nBits() method
...
add getTanimotoNeighbors() method
2016-01-12 12:09:54 +01:00
Greg Landrum
2e9063964e
add getBytes(), test tanimoto
2016-01-12 12:09:53 +01:00
Greg Landrum
6bd2c20ac0
all tests pass
2016-01-12 12:09:53 +01:00
Greg Landrum
ca8ef113d4
parse popcounts and make them accessible
2016-01-12 12:09:53 +01:00
Greg Landrum
3813e9c802
we can now also read IDs
2016-01-12 12:09:53 +01:00
Greg Landrum
d17f4ca8f1
fingerprints are now properly read in
2016-01-12 12:09:53 +01:00
Greg Landrum
773f6b0432
backup
2016-01-12 12:09:53 +01:00
Greg Landrum
4cc2d46d49
initial commit, doesn't really do anything useful yet
2016-01-12 12:09:52 +01:00
