Commit Graph

19 Commits

Author SHA1 Message Date
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
2d78b7f710 FPB Reader documentation update 2016-04-12 06:21:18 +02:00
Greg Landrum
6581b4db7f docs 2016-01-18 10:57:20 +01:00
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
90f142cf11 a bit more documentaiton 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
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
08ce5a287d crude initial python wrapper 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
4cc2d46d49 initial commit, doesn't really do anything useful yet 2016-01-12 12:09:52 +01:00