David Lounsbrough 4b78547bf9 fixing issue 5890 (#7152)

2024-02-09 13:24:59 +01:00

..

AmideBond.rxn

merge in chemical reactions branch (r173:183)

2007-02-23 18:05:50 +00:00

atomflags.rxn

forgotten test file

2009-06-03 03:50:33 +00:00

bogus_github290.rxn

Fixes #290

2014-07-12 08:20:31 +02:00

cyclization1.rxn

merge in chemical reactions branch (r173:183)

2007-02-23 18:05:50 +00:00

cyclization2.rxn

merge in chemical reactions branch (r173:183)

2007-02-23 18:05:50 +00:00

enumeration.pickle

Dev/reaction enumeration (#1111)

2016-11-05 14:42:52 +01:00

github243.rxn

Fixes #243

2014-04-13 07:15:35 +02:00

github1950_1.rxn

Fixes #1950 (#1958)

2018-07-17 09:11:02 -04:00

github1950_2.rxn

Fixes #1950 (#1958)

2018-07-17 09:11:02 -04:00

kekule_reaction.rxn

Fix #2547 (#2548)

2019-08-12 15:56:11 +02:00

reaction1.no_metadata.png

Molecule metadata in PNGs (#3316)

2020-08-25 07:51:18 +02:00

reaction1.png

Molecule metadata in PNGs (#3316)

2020-08-25 07:51:18 +02:00

reaction1.smarts.png

Molecule metadata in PNGs (#3316)

2020-08-25 07:51:18 +02:00

rxn1_1.mol

ChemReactions: Extented functionality of chemical reactions

2014-08-19 13:08:11 +02:00

rxn1_2.mol

ChemReactions: Extented functionality of chemical reactions

2014-08-19 13:08:11 +02:00

rxn1.mol

ChemReactions: Extented functionality of chemical reactions

2014-08-19 13:08:11 +02:00

rxn2.mol

ChemReactions: Extented functionality of chemical reactions

2014-08-19 13:08:11 +02:00

SN2_FlagProd.retain.rxn

merge in chemical reactions branch (r173:183)

2007-02-23 18:05:50 +00:00

SN2_FlagProd.rxn

merge in chemical reactions branch (r173:183)

2007-02-23 18:05:50 +00:00

SN2_FlagReact.rxn

merge in chemical reactions branch (r173:183)

2007-02-23 18:05:50 +00:00

testpickle.bin

ChemReactions: Extented functionality of chemical reactions

2014-08-19 13:08:11 +02:00

testRXNChirality1.sdf

Bugfix in the chirality handling of chemical reactions

2015-01-09 10:34:28 +01:00

testRXNChirality2.sdf

Bugfix in the chirality handling of chemical reactions

2015-01-09 10:34:28 +01:00

testRXNChirality3.sdf

Bugfix in the chirality handling of chemical reactions

2015-01-09 10:34:28 +01:00

testRXNChirality.rxn

Bugfix in the chirality handling of chemical reactions

2015-01-09 10:34:28 +01:00

testRXNChiralityAgentV2000.rxn

Fixes for canonicalization, and stereochemistry (#6743)

2023-11-06 07:40:23 +01:00

testRXNChiralityAgentV3000.rxn

Fixes for canonicalization, and stereochemistry (#6743)

2023-11-06 07:40:23 +01:00

v3k_with_agents.rxn

Update MDLParser.cpp (#4218)

2021-06-17 16:52:31 +02:00

v3k.AmideBond.rxn

cleanup work on file parsers code; add v3K rxn support

2010-06-03 06:59:48 +00:00

v3k.cyclization1.rxn

cleanup work on file parsers code; add v3K rxn support

2010-06-03 06:59:48 +00:00

v3k.cyclization2.rxn

cleanup work on file parsers code; add v3K rxn support

2010-06-03 06:59:48 +00:00

v3k.radicals.rxn

fixing issue 5890 (#7152)

2024-02-09 13:24:59 +01:00