Commit Graph

30 Commits

Author SHA1 Message Date
Ricardo Rodriguez
7b7a8a4e17 Refactor iostreams includes (#8846)
* refactor iostreams includes

* restore ostream to MonomerInfo.cpp
2025-10-08 16:08:01 +02:00
Eisuke Kawashima
27f711a658 Run clang-tidy (readability-braces-around-statements) (#4977)
https://github.com/rdkit/rdkit/pull/3024#discussion_r526549843
2022-03-10 08:00:10 +01:00
Eisuke Kawashima
78aac3c1bc Run clang-format against header files (#4143) 2021-06-08 07:57:51 +02:00
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
Eisuke Kawashima
e86e2c1d5d Modernization: use nullptr (#3143) 2020-05-25 09:40:01 +02:00
Eisuke Kawashima
5cd27a242f Fix typo (#2862)
* Fix typo

* Reflect the comments

* Fix more typos
2019-12-31 06:43:27 +01:00
Greg Landrum
d8c49e6dab Code cleanups from PVS/Studio (#2531)
* first round of cleanups based on PVS-studio suggestions

* a couple more

* a few more cleanups

* another round of cleanups

* undo one of those cleanups
we want the integer rounding behavior here

* add a comment to make that clear

* Fix for filter catalog PRECONDITION redundancy
2019-07-13 07:25:37 +02:00
Greg Landrum
ec31bea97b clang-tidy-7 pass (#2408) 2019-04-16 12:05:47 -04:00
Brian Kelley
373a89021e Change boost int types to std types (#2233) 2019-01-22 17:45:03 +01:00
Greg Landrum
2738c35178 Fixes #1903 (#1971)
* Fixes #1903

* update SWIG bindings too
2018-07-25 09:14:17 +02:00
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
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