pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00
Code Issues Packages Projects Releases Wiki Activity
6,497 Commits 44 Branches 202 Tags
e83009192a9a053f55df725f0ced789b597d59ab
Commit Graph

3 Commits

Author SHA1 Message Date
Brian Kelley
9100096102 Fixes crashes when using bad smiles in the cached smiles holders (#3798) 
* Fixes #3797

* Update Code/GraphMol/SubstructLibrary/SubstructLibrary.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update test to include positive and negative results

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
 2021-03-01 17:20:42 +01:00
Brian Kelley
8fb99abc88 Fix/add patterns reset holders (#3033) 
* Reset the mol and fp holders after calling AddPatterns

* Add test for seg fault
 2020-03-25 06:36:00 +01:00
Brian Kelley
4c0a99f2ad Add multithreaded pattern/fp generator (#2973) 
* Add threaded pattern generator to help speed up library creation

* Add size to FPHolderBase

* Add more complete python wrapper, fix leak in doctest

* Add basic usage test for addPatterns, fix I/O leak

* Add basic test for trusted smiles

* Actually add the new code

* Export addPatterns on windows

* Try fixing the cartridge build

* Change pattern_factory to PatternFactory

* Change boost::ref to std::ref
 2020-03-04 09:41:03 -05:00