Greg Landrum
ebd7dad122
Switch a bunch of C++ tests to use catch2 ( #8625 )
2025-07-18 11:50:38 +02:00
Eisuke Kawashima
11532089de
Run clang-format against cpp ( #4358 )
2021-10-20 04:25:27 +02:00
Brian Kelley
373a89021e
Change boost int types to std types ( #2233 )
2019-01-22 17:45:03 +01:00
Paolo Tosco
f7c888844d
moved test.h from RDBoost to RDGeneral for consistency with export.h ( #2074 )
2018-10-11 17:35:23 -04:00
Paolo Tosco
c08ea49bda
- enable building DLLs on Windows ( #1861 )
...
* - 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
81ee476fd7
Fixes #1118 ( #1119 )
2016-10-24 11:15:25 -04:00
Greg Landrum
2907166444
Add a MultiFPBReader class ( #909 )
...
* 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
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
3130578930
additional tests
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
9d26882286
comments
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
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
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
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
