Brian Kelley 2b99ee477c Allow fragments to be grouped in cdxml (#7529) ...

* Allow fragments to be groups in CDXML

* Add support for grouped reactants

* run clang-format

* Change github issue to 7528

* Add documents to the code

* response to review, check grouped reactants in cdxml against rxn file

* Remove unused code

* Add missing file

---------

Co-authored-by: Brian Kelley <bkelley@relaytx.com>

2024-06-23 07:02:19 +02:00

..

Enumerate

Fix build error when serialization is off. (#6867)

2023-11-04 05:32:58 +01:00

testData

fixing issue 5890 (#7152)

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

tutorial

Dev/reaction enumeration (#1111)

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

Wrap

Allow disabling output of dative bonds to SMILES (#7384)

2024-05-25 06:48:55 +02:00

catch_tests.cpp

Allow fragments to be grouped in cdxml (#7529)

2024-06-23 07:02:19 +02:00

CDXMLParser.cpp

Allow fragments to be grouped in cdxml (#7529)

2024-06-23 07:02:19 +02:00

CMakeLists.txt

cmake cleanup (#6814)

2023-11-10 15:32:54 +01:00

DaylightParser.cpp

[v2 API] reaction parsers (#7138)

2024-02-07 17:41:01 +01:00

license.txt

fix stupid typo in the copyright

2007-09-29 06:34:30 +00:00

MDLParser.cpp

Fixes #7078 (#7155)

2024-02-28 17:05:53 +01:00

MoleculeParser.cpp

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

PNGParser.cpp

[v2 API] reaction parsers (#7138)

2024-02-07 17:41:01 +01:00

PreprocessRxn.cpp

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

PreprocessRxn.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

Reaction.cpp

Add an in place version of most of the MolStandardize functionality (#6491)

2023-07-21 08:44:41 +02:00

Reaction.h

Fixes #7028 (#7091)

2024-01-25 20:59:58 +01:00

ReactionDepict.cpp

Fixes #7028 (#7091)

2024-01-25 20:59:58 +01:00

ReactionFingerprints.cpp

[WIP] get deprecation CI working (#7004)

2023-12-21 15:01:05 +01:00

ReactionFingerprints.h

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00

ReactionParser.h

Allow disabling output of dative bonds to SMILES (#7384)

2024-05-25 06:48:55 +02:00

ReactionPickler.cpp

Fixes #6211 (#6250)

2023-04-05 19:08:37 +02:00

ReactionPickler.h

Fixes #6211 (#6250)

2023-04-05 19:08:37 +02:00

ReactionRunner.cpp

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

ReactionRunner.h

Add an in place version of most of the MolStandardize functionality (#6491)

2023-07-21 08:44:41 +02:00

ReactionUtils.cpp

Fixes #6211 (#6250)

2023-04-05 19:08:37 +02:00

ReactionUtils.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

ReactionWriter.cpp

Allow disabling output of dative bonds to SMILES (#7384)

2024-05-25 06:48:55 +02:00

SanitizeRxn.cpp

Adds a new function to sanitize the components of a reaction like molecules (#7116)

2024-02-02 18:14:27 +01:00

SanitizeRxn.h

Adds a new function to sanitize the components of a reaction like molecules (#7116)

2024-02-02 18:14:27 +01:00

testReaction.cpp

fixing issue 5890 (#7152)

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

testReactionFingerprints.cpp

Change boost int types to std types (#2233)

2019-01-22 17:45:03 +01:00