jungb-basf e46dbeddc9 Update MDLParser.cpp (#4218) ...

* Update MDLParser.cpp

Fix length of expected strings "BEGIN AGENT" and "END AGENT"

* Add files via upload

* Delete v3k_with_agents.rxn

* fixes #4183

* Update testReaction.cpp

added testcase fixes #4183

2021-07-09 15:24:42 +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

Update MDLParser.cpp (#4218)

2021-07-09 15:24:42 +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