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
Files
8fb99abc889db15ba82b8c87e47a4b6eacca965d
rdkit/Code
History
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
..
Catalogs
Fix typo (#2862)
2019-12-31 06:43:27 +01:00
ChemicalFeatures
Cleanups and additional tests to improve test coverage (#2852)
2020-01-09 16:07:55 -05:00
cmake
Update Maeparser & Coordgen Dependencies (#3011)
2020-03-17 13:50:57 +01:00
DataManip
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
DataStructs
Override what() in exceptions (Addresses #2920) (#2928)
2020-02-05 08:20:17 +01:00
Demos
Override what() in exceptions (Addresses #2920) (#2928)
2020-02-05 08:20:17 +01:00
DistGeom
Improve Conformational Sampling of Small and Large Ring Molecules (#2999)
2020-03-23 14:57:46 +01:00
doxygen
update doxygen files and add new logo without text
2013-07-11 07:19:33 +02:00
Features
Cleanups and additional tests to improve test coverage (#2852)
2020-01-09 16:07:55 -05:00
ForceField
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
Geometry
2ddrawenhancements2931 (#2979)
2020-03-10 17:33:59 +01:00
GraphMol
Fix/add patterns reset holders (#3033)
2020-03-25 06:36:00 +01:00
JavaWrappers
Improve Conformational Sampling of Small and Large Ring Molecules (#2999)
2020-03-23 14:57:46 +01:00
MinimalLib
add add_hs() and remove_hs() to JS wrappers (#2986)
2020-03-05 15:27:48 +01:00
ML
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
Numerics
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
PgSQL/rdkit
Commit of 2D draw annotation. (#3010)
2020-03-20 13:54:45 +01:00
Query
Cleanups and additional tests to improve test coverage (#2852)
2020-01-09 16:07:55 -05:00
RDBoost
Added support for Python FMCS functors (#3023)
2020-03-23 11:20:57 +01:00
RDGeneral
Add support for the rest of the v3000 atom properties (#3007)
2020-03-14 04:58:07 +01:00
RDStreams
Get zlib-free linking working on windows (#2729)
2019-10-24 13:36:24 +02:00
SimDivPickers
Removed dllexport from a function that lives in the anonymous namespace (#3027)
2020-03-23 15:07:51 +01:00
CMakeLists.txt
Add minimal JavaScript wrapper (#2444)
2019-06-06 08:45:21 +02:00
notes.txt
Unset executable flag
2019-10-10 20:18:43 +09:00