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
b4dfd5fb137f82e627640acb4441a297a83e8e7f
rdkit/Code
History
Matt Swain b4dfd5fb13 Fix EnumerateStereoisomers for EITHERDOUBLE cis/trans bonds (#4272) 
* Fix logic in findPotentialStereoBonds

* Strip EITHERDOUBLE bonds in EnumerateStereoisomers

* Add test for EITHERDOUBLE EnumerateStereoisomers
2021-07-09 15:30:10 +02:00
..
Catalogs
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
ChemicalFeatures
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
cmake
use https for Avalon and Inchi downloads (#3915)
2021-03-11 21:00:22 +01:00
DataManip
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
DataStructs
Fixes #3944 (#4049)
2021-05-12 08:45:11 +02:00
Demos
Remove boost::foreach from public headers (#3820)
2021-02-17 14:15:48 +01:00
DistGeom
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
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
- fixes #3781 (#3975)
2021-03-26 12:53:33 +01:00
Fuzz
Update fuzzer dict (#3162)
2020-05-13 06:52:36 +02:00
Geometry
double bonds now have EITHER stereo if no coordinates are present (#4239)
2021-07-09 15:23:04 +02:00
GraphMol
Fix EnumerateStereoisomers for EITHERDOUBLE cis/trans bonds (#4272)
2021-07-09 15:30:10 +02:00
JavaWrappers
Get SWIG wrappers working with C# again (#4020)
2021-05-12 08:43:54 +02:00
MinimalLib
update boost download location in Dockerfile (#4094)
2021-05-12 09:42:55 +02:00
ML
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
Numerics
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
PgSQL/rdkit
Fix a number of cartridge stability problems (#3720)
2021-01-14 06:50:51 +01:00
Query
Address #2753 (#3750)
2021-02-15 14:29:04 +01:00
RDBoost
- switched to using std::vector<unsigned int> for isotopichs property (#3878)
2021-03-05 16:37:43 +01:00
RDGeneral
Fixes #3938 (#3954)
2021-03-22 13:14:10 -04:00
RDStreams
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
SimDivPickers
Remove boost::foreach from public headers (#3820)
2021-02-17 14:15:48 +01:00
CMakeLists.txt
Add Fuzzing, fixes #2857 (#3128)
2020-05-08 17:16:43 +02:00
notes.txt
Unset executable flag
2019-10-10 20:18:43 +09:00