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Greg Landrum 2ee798ddca Add support for the rest of the v3000 atom properties (#3007) 
* Add convenience functions for generating v3K mol blocks and mol files

* first pass at parsing/writing the remaining atom properties from the CTAB spec

* handle SUBST

* write out the bond props that were being read but not written

* add an additional test

* fix a couple of problems caught in review
2020-03-14 04:58:07 +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
Fix typo (#2862)
2019-12-31 06:43:27 +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
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +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
Add support for the rest of the v3000 atom properties (#3007)
2020-03-14 04:58:07 +01:00
JavaWrappers
Add a scaffold network implementation (#2911)
2020-02-11 08:21:01 -05:00
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
2ddrawenhancements2931 (#2979)
2020-03-10 17:33:59 +01:00
Query
Cleanups and additional tests to improve test coverage (#2852)
2020-01-09 16:07:55 -05:00
RDBoost
Add a scaffold network implementation (#2911)
2020-02-11 08:21:01 -05:00
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
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +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