pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-06 22:39:55 +08:00
Code Issues Packages Projects Releases Wiki Activity
Files
ab021aa960d77030164ffed3f423440044def361
rdkit/Code
History
Paolo Tosco ab021aa960 Add consideration of ring fusion to the MCS algorithm (#2731) 
* - Adds consideration of ring fusion to the MCS algorithm

* - removed some commented out lines
2019-10-25 04:35:10 +02:00
..
Catalogs
optimization of the MolStandardize code (#2621)
2019-08-28 18:08:29 -04:00
ChemicalFeatures
Fixes #2516 (#2519)
2019-06-28 09:57:00 -04:00
cmake
cleanup to make static builds work
2019-03-31 08:22:25 +02:00
DataManip
Fixes #2516 (#2519)
2019-06-28 09:57:00 -04:00
DataStructs
Code cleanups from PVS/Studio (#2531)
2019-07-13 07:25:37 +02:00
Demos
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
DistGeom
Fixes #2516 (#2519)
2019-06-28 09:57:00 -04:00
doxygen
update doxygen files and add new logo without text
2013-07-11 07:19:33 +02:00
Features
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
ForceField
Fixes a bug in TorsionConstraint (#2732)
2019-10-24 16:03:58 +02:00
Geometry
Allow Point2D to be constructed from Point3D (#2572)
2019-07-30 06:42:44 -04:00
GraphMol
Add consideration of ring fusion to the MCS algorithm (#2731)
2019-10-25 04:35:10 +02:00
JavaWrappers
Cleanup some unintended consequences of #2553 (#2735)
2019-10-25 04:31:06 +02:00
MinimalLib
Adds additional capabilities to the minimal JS wrapper (#2676)
2019-10-03 18:00:49 -04:00
ML
Fixes #2516 (#2519)
2019-06-28 09:57:00 -04:00
Numerics
Enable SimilarityMaps in C++ (#2562)
2019-07-28 08:59:06 -04:00
PgSQL/rdkit
update expected cartridge test results
2019-10-18 06:11:24 +02:00
Query
Removal of redundant wildcards in SMARTS (Null Atom/Bond Query combination) (#2595)
2019-08-15 14:37:17 +02:00
RDBoost
raise ValueErrors when constructing streambuffs with the incorrect type. (#2592)
2019-08-19 11:27:47 -04:00
RDGeneral
Integrate Unique Ring Families from RingDecomposerLib (#2558)
2019-07-30 06:41:55 -04:00
RDStreams
Get zlib-free linking working on windows (#2729)
2019-10-24 13:36:24 +02:00
SimDivPickers
[WIP] Add Leader picker implementation (#2724)
2019-10-24 13:14:15 +02:00
CMakeLists.txt
Add minimal JavaScript wrapper (#2444)
2019-06-06 08:45:21 +02:00
notes.txt
initial import
2006-05-06 22:20:08 +00:00
test_list.py
Issue1071/yapf (#1078)
2016-09-23 04:58:46 +02:00