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Greg Landrum 2aed95bcf4 Add definition of MolFragmentToCXSmiles (#2307) 
* Add definition of MolFragmentToCXSmiles

* expose MolToCXSmiles and MolFragmentToCXSmiles to python

* improve a test
2019-03-05 08:16:06 -05:00
..
Catalogs
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
ChemicalFeatures
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
cmake
Update build rules for coorgen & maeparser (#2184)
2019-01-06 06:28:00 +00:00
DataManip
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
DataStructs
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
Demos
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
DistGeom
Fixes #2246 (#2248)
2019-02-04 10:32:33 -05:00
doxygen
update doxygen files and add new logo without text
2013-07-11 07:19:33 +02:00
Features
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
ForceField
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
Geometry
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
GraphMol
Add definition of MolFragmentToCXSmiles (#2307)
2019-03-05 08:16:06 -05:00
JavaWrappers
Add options for substructure searching (#2254)
2019-02-08 09:10:10 -05:00
ML
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
Numerics
moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)
2018-10-11 17:35:23 -04:00
PgSQL/rdkit
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
Query
Fix (most of) mem problems (#2123)
2018-10-29 14:33:26 +00:00
RDBoost
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
RDGeneral
Fixes #2308 (#2309)
2019-03-04 22:33:43 -05:00
SimDivPickers
fix a problem with the random pickers test (#2310)
2019-03-04 22:34:25 -05:00
CMakeLists.txt
- enable building DLLs on Windows (#1861)
2018-05-16 08:42:41 +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