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SimilarityMapsInCPP_Jan2014

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appveyor_tuning

build-documentation-update-for-c++17

dev/azure-windows-update

dev/build_java_win64

dev/support-azure-pipelines

dev/version-in-windows-dlls

feat/mol_interchange_options

fix/free-wilson-complicated-scaffolds

github8918

legacy/master

master

modern_cxx

revert-7217-docs_preview_builds

revert-7301-noCoordsAtropisomers

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templates_update_1e107fb

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2014_09_1beta1

2020_03_3

CanonicalizationPaper_Aug2015

KnimeNodes_2.4.0_Binary

KnimeNodes_Dec2014_Binary

KnimeNodes_Feb2015_Binary

Release_2010_09_1

Release_2010_12_1

Release_2010_12_1beta1

Release_2010_12_1beta3

Release_2011_03_1

Release_2011_03_1beta1

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Release_2012_06_1beta1

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Release_2012_09_beta2

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Release_2012_12_1beta1

Release_2013_01_1beta1

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Release_2013_09_1

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Release_2014_03_1

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Release_2015_09_1beta1

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Release_2016_09_1

Release_2016_09_1a1

Release_2016_09_1b1

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Release_2017_03_1

Release_2017_03_1b1

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Release_2017_03_3

Release_2017_09_1

Release_2017_09_1b1

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Release_2017_09_3

Release_2018_03_1

Release_2018_03_1b1

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Release_2018_03_3

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Release_2018_09_1b1

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Release_2018_09_3

Release_2019_03_1

Release_2019_03_1b1

Release_2019_03_2

Release_2019_03_3

Release_2019_03_4

Release_2019_09_1

Release_2019_09_1b1

Release_2019_09_2

Release_2019_09_3

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Release_2020_03_1b1

Release_2020_03_2

Release_2020_03_3

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Release_2020_03_5

Release_2020_03_6

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Release_2020_09_1b1

Release_2020_09_2

Release_2020_09_3

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Release_2020_09_5

Release_2021_03_1

Release_2021_03_1b1

Release_2021_03_2

Release_2021_03_3

Release_2021_03_4

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Release_test_for_zenodo

inactive/premodern_master

Mono Color

• 504d6abdd3 Fixes Github8650 - spaces in columns in tab-separated synthon space files (#8652) David Cosgrove 2025-07-25 05:35:35 +01:00
• b7c560760e Add option to draw all CIP codes in DrawMol.cpp (#8609) paconius 2025-07-24 10:46:15 -04:00
• f2a25e39d7 Fix Rascal out of memory bug. (#8648) David Cosgrove 2025-07-24 15:43:09 +01:00
• 257b7bae86 Expose reading/writing PNG metadata to CFFI and MinimalLib (#8381) Paolo Tosco 2025-07-23 17:10:38 +02:00
• efc813b09a Fixes #8569 (#8588) Paolo Tosco 2025-07-22 05:45:09 +02:00
• 80f38a9695 Mem fixes (#8640) Ricardo Rodriguez 2025-07-21 05:57:50 +02:00
• ab4652ebde Switch a bunch of C++ tests to use catch2 (#8625) Greg Landrum 2025-07-18 11:50:38 +02:00
• a41d14f4a9 fix a typo (#8636) Greg Landrum 2025-07-18 01:29:17 +02:00
• 04d8a726b0 Fixes CI: Force conda-forge channel, ignore defaults/anaconda repos (#8630) Brian Kelley 2025-07-17 15:35:17 -04:00
• c1b1fe00ad Update SMARTS parsing syntax error to include bad token position (#8610) Hussein Faara 2025-07-15 18:06:59 -07:00
• c868d105e7 Scsr sgroup error (#8623) tadhurst-cdd 2025-07-13 04:05:29 -05:00
• a98f616a37 fix mrv parsing for Rgroups to make smiles work (#8617) tadhurst-cdd 2025-07-10 04:22:26 -05:00
• ae0e1b79df ChemDraw Document and read/write support for the RDKit (#8620) Brian Kelley 2025-07-04 00:36:10 -04:00
• 0998accb6e Fixes #8524 (#8619) Greg Landrum 2025-07-03 13:22:28 +02:00
• c20b2a906b Fix #8638 (#8639) Patrick Kunzmann 2025-07-25 14:33:32 +02:00
• 34e80ab764 Fixes Github8650 - spaces in columns in tab-separated synthon space files (#8652) David Cosgrove 2025-07-25 05:35:35 +01:00
• 1fe07a5eb7 Add option to draw all CIP codes in DrawMol.cpp (#8609) paconius 2025-07-24 10:46:15 -04:00
• e712d201a6 Fix Rascal out of memory bug. (#8648) David Cosgrove 2025-07-24 15:43:09 +01:00
• 9c7ffb33e9 Expose reading/writing PNG metadata to CFFI and MinimalLib (#8381) Paolo Tosco 2025-07-23 17:10:38 +02:00
• 3542b3ffbb Fixes #8569 (#8588) Paolo Tosco 2025-07-22 05:45:09 +02:00
• 397d19e676 Mem fixes (#8640) Ricardo Rodriguez 2025-07-21 05:57:50 +02:00
• ebd7dad122 Switch a bunch of C++ tests to use catch2 (#8625) Greg Landrum 2025-07-18 11:50:38 +02:00
• bf44cdb4d9 fix a typo (#8636) Greg Landrum 2025-07-18 01:29:17 +02:00
• 40f851d35f Fixes CI: Force conda-forge channel, ignore defaults/anaconda repos (#8630) Brian Kelley 2025-07-17 15:35:17 -04:00
• 82586a0114 Update SMARTS parsing syntax error to include bad token position (#8610) Hussein Faara 2025-07-15 18:06:59 -07:00
• 768a71a638 Fixes #8586 (#8604) Greg Landrum 2025-07-13 21:28:45 +02:00
• 9055646b54 Scsr sgroup error (#8623) tadhurst-cdd 2025-07-13 04:05:29 -05:00
• 20a8e8eb62 fix mrv parsing for Rgroups to make smiles work (#8617) tadhurst-cdd 2025-07-10 04:22:26 -05:00
• 58c21baeba ChemDraw Document and read/write support for the RDKit (#8620) Brian Kelley 2025-07-04 00:36:10 -04:00
• db010e20e7 Fixes #8524 (#8619) Greg Landrum 2025-07-03 13:22:28 +02:00
• 969b1aadee Revert "ChemDraw Document and read/write support for the RDKit (#8539)" (#8618) Greg Landrum 2025-07-03 07:57:20 +02:00
• f8fde2f7d8 ChemDraw Document and read/write support for the RDKit (#8539) Brian Kelley 2025-07-03 00:01:58 -04:00
• 276b5a6623 tag release Release_2025_03_4 greg landrum 2025-06-30 09:45:39 +02:00
• f2c94e9de8 Make assignCIPLabels Ctrl+c interruptable (#8589) Ricardo Rodriguez 2025-06-27 08:27:44 +02:00
• 44f65c2007 Fixes the problems with wiggly bonds and EnumerateStereoisomers from #8508 (#8598) Greg Landrum 2025-06-25 09:25:11 +02:00
• 72b01c00d4 - expose the onlyWedgeFlags parameter to SWIG ClearSingleBondDirFlags (#8600) Paolo Tosco 2025-06-25 09:24:10 +02:00
• 0fb492dfb4 Fixed out of bounds vector access in GetGeodesicMatrix (#8601) ndickson-nvidia 2025-06-25 00:26:41 -04:00
• 8ed7ab42b5 Small cleanups of the MMFF94 code (#8593) Greg Landrum 2025-06-24 08:07:51 +02:00
• ef049eddbc CIP labeler: attempt to resolve "easy" stereo centers first (#8582) Ricardo Rodriguez 2025-06-15 10:22:22 -04:00
• 68c005ef00 Update createStereoGroup to accept bond list (#8587) paconius 2025-06-16 00:04:34 -04:00
• c195ece38b Fixes #8471 (#8585) Greg Landrum 2025-06-15 16:21:07 +02:00
• 984ed1c7b2 docs update to fix stale issue (#8581) Michael Blakey 2025-06-12 04:04:15 +01:00
• ca9ad669b2 bump maeparser to 1.3.3 (#8580) Ricardo Rodriguez 2025-06-11 23:02:36 -04:00
• 567ba6774f Fixes #8559 (#8560) Greg Landrum 2025-06-06 15:30:07 +02:00
• e904452400 Fixes #8284 (#8556) Brian Kelley 2025-06-06 08:09:57 -04:00
• 970ec195c1 Some cleanup of the xyz2mol code (#8567) Greg Landrum 2025-06-05 14:43:22 +02:00
• 5a45374186 Cpp enumerate stereoisomers (#8563) David Cosgrove 2025-06-05 07:29:54 +01:00
• 207dd4103b allow nested parentheses in tokens (#8553) tadhurst-cdd 2025-06-01 05:46:53 -05:00
• d523c6d818 Make assignCIPLabels Ctrl+c interruptable (#8589) Ricardo Rodriguez 2025-06-27 08:27:44 +02:00
• 12f3f88036 feed dummy perpendicular point for cross product to prevent zero error in normalization during atropisomer chirality, fixes #8602 (#8603) Yakov Pechersky 2025-06-26 13:34:17 -04:00
• 05be3872f0 Fixes the problems with wiggly bonds and EnumerateStereoisomers from #8508 (#8598) Greg Landrum 2025-06-25 09:25:11 +02:00
• 42a2874045 - expose the onlyWedgeFlags parameter to SWIG ClearSingleBondDirFlags (#8600) Paolo Tosco 2025-06-25 09:24:10 +02:00
• 0d9bd15851 Fixed out of bounds vector access in GetGeodesicMatrix (#8601) ndickson-nvidia 2025-06-25 00:26:41 -04:00
• f4012abbcd Small cleanups of the MMFF94 code (#8593) Greg Landrum 2025-06-24 08:07:51 +02:00
• 284012bd3e Update createStereoGroup to accept bond list (#8587) paconius 2025-06-16 00:04:34 -04:00
• d570dee093 CIP labeler: attempt to resolve "easy" stereo centers first (#8582) Ricardo Rodriguez 2025-06-15 10:22:22 -04:00
• 7b9c1a9ca9 Fixes #8471 (#8585) Greg Landrum 2025-06-15 16:21:07 +02:00
• 6645d35ad8 docs update to fix stale issue (#8581) Michael Blakey 2025-06-12 04:04:15 +01:00
• 0ce4600f59 bump maeparser to 1.3.3 (#8580) Ricardo Rodriguez 2025-06-11 23:02:36 -04:00
• 00a9dc49f7 Fixes #8559 (#8560) Greg Landrum 2025-06-06 15:30:07 +02:00
• a6890baf0f Fixes #8284 (#8556) Brian Kelley 2025-06-06 08:09:57 -04:00
• 1d0e626710 release notes update Release_2025_03_3 greg landrum 2025-06-06 06:44:02 +02:00
• 31e7961d72 tag release greg landrum 2025-06-06 05:06:12 +02:00
• 8cf2be5bd4 Synthon space bad chiral count (#8550) David Cosgrove 2025-06-03 12:09:09 +01:00
• 5791fc1a7a update to win-2022 for CI (#8571) Greg Landrum 2025-06-05 11:55:28 +02:00
• 6a8efa1c5d fix a problem with stereogroups involving bonds and getMolFrags() (#8558) Greg Landrum 2025-05-27 16:43:20 +02:00
• dcd317b4f0 Some cleanup of the xyz2mol code (#8567) Greg Landrum 2025-06-05 14:43:22 +02:00
• d9dd143786 update to win-2022 for CI (#8571) Greg Landrum 2025-06-05 11:55:28 +02:00
• 9f446b1fa6 Cpp enumerate stereoisomers (#8563) David Cosgrove 2025-06-05 07:29:54 +01:00
• 79403df1b0 Synthon space bad chiral count (#8550) David Cosgrove 2025-06-03 12:09:09 +01:00
• 8393e26292 allow nested parentheses in tokens (#8553) tadhurst-cdd 2025-06-01 05:46:53 -05:00
• 21d694e88a fix a problem with stereogroups involving bonds and getMolFrags() (#8558) Greg Landrum 2025-05-27 16:43:20 +02:00
• 6315115233 Support Ctrl+C in determineBondOrders (#8557) Ricardo Rodriguez 2025-05-26 23:01:29 -04:00
• 2c36bf89b8 Fix irritating warning when DrawMolMCHLasso compiled. (#8540) David Cosgrove 2025-05-27 03:56:35 +01:00
• 2932a3dfc2 Update python def of MolToSVG (Fix #7497) (#8331) Yi-Shu Tu 2025-05-26 21:45:00 -05:00
• 7619440cc1 Fixes #8527 (#8542) paconius 2025-05-25 08:58:48 -04:00
• fa2bc09c4f replace incorrect Freetype cmake flags with correct ones (#8543) Paolo Tosco 2025-05-25 14:55:55 +02:00
• 90128df6c6 Add missing default values to docker-compose configuration (#8544) Paolo Tosco 2025-05-24 07:29:06 +02:00
• f0794b9823 rdkit-targets.cmake now uses cmake package names for external libraries instead of absolute paths (#8552) Kevin Keating 2025-05-24 01:27:03 -04:00
• 3c4e48ffc2 Explicitly construct an emscripten::val object with allow_raw_pointers() policy before setting a JS object key to a raw pointer value (#8555) Paolo Tosco 2025-05-23 17:29:41 +02:00
• 09f5a40ca8 allow limiting the number of stereo groups to process (#8541) tadhurst-cdd 2025-05-22 21:39:14 -05:00
• af6b4e4a99 Add a "time out" to determineBondOrders (#8548) Ricardo Rodriguez 2025-05-21 23:13:45 -04:00
• f093cefbc2 Avoid a large number of warnings when building MinimalLib with emscripten (#8545) Paolo Tosco 2025-05-22 05:08:01 +02:00
• 9be7090a53 DrawShapeArrow::doesRectClash uses origPts_. (#8535) David Cosgrove 2025-05-18 07:13:00 +01:00
• 3bd5273551 Add SCSR parsing to RDKit (#8147) tadhurst-cdd 2025-05-14 06:37:59 -05:00
• 94b14b49ff Change default ETversion. (#8414) David Cosgrove 2025-05-14 06:42:48 +01:00
• d4571573ca A few mem fixes in tests (#8521) Ricardo Rodriguez 2025-05-13 06:17:52 -04:00
• ff629fcd8f Fixes 8327 (#8328) Inwan Yoo 2025-05-13 19:27:13 +09:00
• 4cca1e4f87 Fix ETKDG double bond check from #8518 (#8528) Niels Maeder 2025-05-19 14:28:15 +02:00
• bf624ec20d add support for allene- and cumulene-like structures to KDG (#8518) Greg Landrum 2025-05-12 06:32:54 +02:00
• 9dbb5e5436 Modernization of some substructure code (#8450) Greg Landrum 2025-05-12 06:33:25 +02:00
• f47fefb498 Explain DrawArrow and rawCoords=True (#8517) Jeremy Monat 2025-05-10 23:21:44 -04:00
• 6dcbab7672 Synthon space hit filters (#8473) David Cosgrove 2025-05-11 04:14:12 +01:00
• c45961f863 Fixes #8508 (#8514) Greg Landrum 2025-05-11 05:10:18 +02:00
• e3e452cce9 Fixes #8501 (#8511) Greg Landrum 2025-05-10 23:52:43 +02:00
• 624204c86f expose cleanupStereoGroups to python (#8515) Greg Landrum 2025-05-11 05:08:38 +02:00
• ae80b9d11d fixes #8491 (#8512) Greg Landrum 2025-05-08 19:24:16 +02:00
• f400d55bdc Fixes #8424 (#8469) Greg Landrum 2025-05-08 13:54:41 +02:00
• 9263a3d313 Fixes #8492 (#8493) Ricardo Rodriguez 2025-05-08 02:05:13 -04:00
• fb319e6152 Synthon space github8502 (#8509) David Cosgrove 2025-05-08 05:54:24 +01:00