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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

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Release_test_for_zenodo

inactive/premodern_master

Mono Color

• 9f551aedbe Multi conf gaussian shape (#9265) master David Cosgrove 2026-06-03 05:09:09 +01:00
• b854399558 Spiro flipping (#9204) Nic Zonta 2026-06-03 05:56:04 +02:00
• 5d9892575c Fix STEREOANY (wavy bond) loss during InChI roundtrip (#9315) Rody Arantes 2026-06-02 08:41:00 -04:00
• b04a861ae7 Replace combineMols with RWMol::insertMol. (#9319) David Cosgrove 2026-06-02 13:38:14 +01:00
• 226427e0bc Synthon substructure search 2x performance (#9307) Dan Nealschneider 2026-06-02 05:23:49 -07:00
• bf711414a3 Build: forward-slash Python3_EXECUTABLE when generating rdkit-stubs (#9318) Steven Kearnes 2026-06-02 02:23:27 -04:00
• b50343f7f7 Do deprecations for 2026.09 release (#9213) Greg Landrum 2026-05-29 10:19:17 +02:00
• e74e7b0a5a release prep Release_2026_03_3 Release_2026_03 greg landrum 2026-05-29 09:26:02 +02:00
• 2c3c7d4257 add ability to block atoms/bonds from participating in tautomer zones (#9297) Greg Landrum 2026-05-29 05:38:02 +02:00
• aa0190d2db Adds MolToCDXMLBlock to FileParsers (#9291) Brian Kelley 2026-05-28 23:36:35 -04:00
• db53c39aed synthon perf: replace sort+unique dedup with boost::unordered_flat_set (#9305) Dan Nealschneider 2026-05-28 08:13:03 -07:00
• 4e9e504079 Pandastools improvements (#9251) Marco Ballarotto 2026-05-05 17:02:49 +01:00
• 0c19d01f81 swap to specific versions of other actions we use (#9308) Greg Landrum 2026-05-28 16:47:22 +02:00
• 8d1eb53d4c Option to draw all bonds in symbolColour. (#9304) David Cosgrove 2026-05-28 15:46:13 +01:00
• 2f9adc092f Build: tag rdkitpython install rules with COMPONENT python (#9288) Steven Kearnes 2026-05-28 07:24:54 -04:00
• e51844e7b1 Fix BFGS gradient-convergence denominator for negative energies (#9298) Clay Moore 2026-05-28 04:14:59 -07:00
• 41fa15f4a1 Fix layout of reaction components in reaction drawing. (#9302) David Cosgrove 2026-05-27 17:23:17 +01:00
• e6b549da36 Github9280 (#9300) David Cosgrove 2026-05-27 05:39:28 +01:00
• 54d6a1229c add checked atom and bond iterators (#9290) Greg Landrum 2026-05-26 15:25:34 +02:00
• 86a317ba6e Refactor to stop using iterator definitions in types.h (#9275) Ricardo Rodriguez 2026-05-21 13:19:38 -04:00
• 19e5be1afb Build: tag dev-only install rules with COMPONENT dev (#9287) Steven Kearnes 2026-05-21 13:16:05 -04:00
• 296c6ed88e Fixes #9270 (#9272) Ricardo Rodriguez 2026-05-16 01:01:25 -04:00
• e8e9dc2a13 PgSQL: preserve toolchain LDFLAGS on macOS (#9285) Steven Kearnes 2026-05-16 01:00:01 -04:00
• 8120d418fb refactor: improve readability and maintainability of AAP similarity code (#9277) reza bagheri alashti 2026-05-14 08:22:12 +03:30
• 3c81879dc9 Adds some features to the C# SWIG wrappers (#9274) Gareth Jones 2026-05-14 01:07:56 -06:00
• 0fb388e8fa [bot] Update molecular templates header (#9269) github-actions[bot] 2026-05-07 05:16:48 +02:00
• 29773dda93 Docs: fix CosineSimilarity formula and clarify similarity metric names in BitOps.h (#9264) reza bagheri alashti 2026-05-06 18:42:53 +03:30
• dae2061d85 CIPLabeler performance: Store vector of bonds (#9250) Dan Nealschneider 2026-05-06 02:57:28 -07:00
• 1a57191a8c CIP labeller performance: Don't calculate auxiliary descriptors unnecessarily (#9171) Dan Nealschneider 2026-05-05 21:12:50 -07:00
• bc9e1145d1 Extended fix for #9101 (#9255) Raul Sofia 2026-05-06 05:10:37 +01:00
• 709def06a7 Add optional default_val parameter to GetProp() (#9242) Emily Rhodes 2026-05-06 00:09:11 -04:00
• 4b714e973b Support using iterators with MolSuppliers (#9230) Greg Landrum 2026-05-05 13:36:15 +02:00
• fab9b0fe4e Add Getter functions to MMFF property python interface (#9254) Kevin Boyd 2026-04-30 11:06:31 -04:00
• 28112aaef9 add ability to block atoms/bonds from participating in tautomer zones (#9297) Greg Landrum 2026-05-29 05:38:02 +02:00
• b417465e93 Adds MolToCDXMLBlock to FileParsers (#9291) Brian Kelley 2026-05-28 23:36:35 -04:00
• 76a32ef1ee synthon perf: replace sort+unique dedup with boost::unordered_flat_set (#9305) Dan Nealschneider 2026-05-28 08:13:03 -07:00
• 7a25f047c1 swap to specific versions of other actions we use (#9308) Greg Landrum 2026-05-28 16:47:22 +02:00
• b30b5d586c Option to draw all bonds in symbolColour. (#9304) David Cosgrove 2026-05-28 15:46:13 +01:00
• 30ddbdd44e Build: tag rdkitpython install rules with COMPONENT python (#9288) Steven Kearnes 2026-05-28 07:24:54 -04:00
• 141ba3bd73 Fix BFGS gradient-convergence denominator for negative energies (#9298) Clay Moore 2026-05-28 04:14:59 -07:00
• 71e7775d35 Fix layout of reaction components in reaction drawing. (#9302) David Cosgrove 2026-05-27 17:23:17 +01:00
• ce08c344e8 Github9280 (#9300) David Cosgrove 2026-05-27 05:39:28 +01:00
• 85f33083cd add checked atom and bond iterators (#9290) Greg Landrum 2026-05-26 15:25:34 +02:00
• 4ad9f33bf6 Revert "Fix WedgeMolBonds stealing wiggly bonds from adjacent chiral atoms (#…" (#9293) Greg Landrum 2026-05-22 04:39:08 +02:00
• e3bd547930 Revert "Fix WedgeMolBonds stealing wiggly bonds from adjacent chiral atoms (#…" revert-9267-fix/wedge-mol-bonds-unknown-stereo Greg Landrum 2026-05-21 19:47:41 +02:00
• 020b755ad4 Fix WedgeMolBonds stealing wiggly bonds from adjacent chiral atoms (#9267) Chris Von Bargen 2026-05-21 19:26:58 +02:00
• 92d5d2c657 Refactor to stop using iterator definitions in types.h (#9275) Ricardo Rodriguez 2026-05-21 13:19:38 -04:00
• 169a1b2b67 Build: tag dev-only install rules with COMPONENT dev (#9287) Steven Kearnes 2026-05-21 13:16:05 -04:00
• 1dfc9b7a1b Fixes #9231: improve escaping values in CXSMILES (#9273) Greg Landrum 2026-05-17 17:51:14 +02:00
• 434714e7d4 Fixes #9270 (#9272) Ricardo Rodriguez 2026-05-16 01:01:25 -04:00
• d1b8874851 PgSQL: preserve toolchain LDFLAGS on macOS (#9285) Steven Kearnes 2026-05-16 01:00:01 -04:00
• 8e9adcd467 Adds some features to the C# SWIG wrappers (#9274) Gareth Jones 2026-05-14 01:07:56 -06:00
• 24f0007757 refactor: improve readability and maintainability of AAP similarity code (#9277) reza bagheri alashti 2026-05-14 08:22:12 +03:30
• 2f6bbe03b0 [bot] Update molecular templates header (#9269) github-actions[bot] 2026-05-07 05:16:48 +02:00
• bd73a574ad Docs: fix CosineSimilarity formula and clarify similarity metric names in BitOps.h (#9264) reza bagheri alashti 2026-05-06 18:42:53 +03:30
• a7ed1ce386 [bot] Update molecular templates header templates_update_1e107fb github-actions[bot] 2026-05-06 15:00:02 +00:00
• 67fc0708e5 CIPLabeler performance: Store vector of bonds (#9250) Dan Nealschneider 2026-05-06 02:57:28 -07:00
• 1663989053 CIP labeller performance: Don't calculate auxiliary descriptors unnecessarily (#9171) Dan Nealschneider 2026-05-05 21:12:50 -07:00
• 372fbad131 Extended fix for #9101 (#9255) Raul Sofia 2026-05-06 05:10:37 +01:00
• 3836049ab2 Add optional default_val parameter to GetProp() (#9242) Emily Rhodes 2026-05-06 00:09:11 -04:00
• b54cbac151 Pandastools improvements (#9251) Marco Ballarotto 2026-05-05 17:02:49 +01:00
• 6d75052459 Support using iterators with MolSuppliers (#9230) Greg Landrum 2026-05-05 13:36:15 +02:00
• 232e4ffc84 Add Getter functions to MMFF property python interface (#9254) Kevin Boyd 2026-04-30 11:06:31 -04:00
• 42fe8c9525 prep for release Release_2026_03_2 greg landrum 2026-04-30 14:31:54 +02:00
• 61981921d1 Tautomer insensitive hash v2, E/Z and stereocenter-preservation (#9128) Eloy Félix 2026-04-24 14:19:47 +02:00
• a36b53ec55 Ensure that StereoGroups don't have duplicate atoms or bonds (#9258) Greg Landrum 2026-04-29 16:54:00 +02:00
• dbd8cf35b4 If templates match, skip ring number check (#9217) Nic Zonta 2026-04-23 19:21:29 +02:00
• 0166c4aefc Fix bug in inversion term for UFF, add finite difference checker. (#9228) Kevin Boyd 2026-04-23 00:21:42 -04:00
• 63a431ce72 Cleanup/get atoms and bonds (#9243) Greg Landrum 2026-04-18 05:22:09 +02:00
• 71d787c73d make sorting more consistent (#9239) Ricardo Rodriguez 2026-04-15 23:05:14 -04:00
• d2f44719ae Add getSGroupDataLabels() to MolDraw2D_detail namespace (#9189) Chris Von Bargen 2026-04-15 22:56:00 -04:00
• 9ba91cc97f Add some std::ranges support (#9218) Greg Landrum 2026-04-13 17:13:04 +02:00
• 9706585fd8 [bot] Update molecular templates header (#9234) github-actions[bot] 2026-04-10 15:02:46 +02:00
• 695c6a5e0c Use index-order kekulization in MolToInchi (#9226) Yakov Pechersky 2026-04-07 00:17:40 -04:00
• 0beb4bb900 mention AI tools in the contrib guidelines (#9224) Greg Landrum 2026-04-16 04:47:15 +02:00
• 20c08c93e2 Misplaced parentheses in shape code (#9222) David Cosgrove 2026-04-07 15:59:56 +01:00
• 0552d94d5e MolDraw2D: configurable legend position and vertical side legends (Issue #9023) (#9183) Brandon Novy 2026-04-15 22:59:00 -04:00
• 0cd2e5cbf2 Add more pyi patches, 2026-03 (#9214) Yakov Pechersky 2026-04-06 05:51:49 -04:00
• 0d886b9d08 Speed-up tautomer canonicalization, no API changes (#9134) Yakov Pechersky 2026-03-31 00:42:40 -04:00
• 251353a217 Ensure that StereoGroups don't have duplicate atoms or bonds (#9258) Greg Landrum 2026-04-29 16:54:00 +02:00
• cb251343b9 Tautomer insensitive hash v2, E/Z and stereocenter-preservation (#9128) Eloy Félix 2026-04-24 14:19:47 +02:00
• 6cac6afcb3 If templates match, skip ring number check (#9217) Nic Zonta 2026-04-23 19:21:29 +02:00
• bbee5fedb0 Fix bug in inversion term for UFF, add finite difference checker. (#9228) Kevin Boyd 2026-04-23 00:21:42 -04:00
• e35f7db009 Cleanup/get atoms and bonds (#9243) Greg Landrum 2026-04-18 05:22:09 +02:00
• db025bd6b0 make sorting more consistent (#9239) Ricardo Rodriguez 2026-04-15 23:05:14 -04:00
• efa7a32c3c MolDraw2D: configurable legend position and vertical side legends (Issue #9023) (#9183) Brandon Novy 2026-04-15 22:59:00 -04:00
• d8f4afb558 Add getSGroupDataLabels() to MolDraw2D_detail namespace (#9189) Chris Von Bargen 2026-04-15 22:56:00 -04:00
• d4e8aa9fed mention AI tools in the contrib guidelines (#9224) Greg Landrum 2026-04-16 04:47:15 +02:00
• 2c6efb4a65 Add some std::ranges support (#9218) Greg Landrum 2026-04-13 17:13:04 +02:00
• f150381c13 [bot] Update molecular templates header (#9234) github-actions[bot] 2026-04-10 15:02:46 +02:00
• eaf546b037 Misplaced parentheses in shape code (#9222) David Cosgrove 2026-04-07 15:59:56 +01:00
• 87a6c7163d Use index-order kekulization in MolToInchi (#9226) Yakov Pechersky 2026-04-07 00:17:40 -04:00
• 6c4411b1d1 Add more pyi patches, 2026-03 (#9214) Yakov Pechersky 2026-04-06 05:51:49 -04:00
• 9e301c15d6 Normalize rings (#9208) Ricardo Rodriguez 2026-04-01 05:37:02 +02:00
• c6cabf4153 Speed-up tautomer canonicalization, no API changes (#9134) Yakov Pechersky 2026-03-31 00:42:40 -04:00
• f3dd424d28 make ringdecomposerlib a mandatory dependency (#9209) Ricardo Rodriguez 2026-03-27 18:17:27 +01:00
• 1657b788e9 prep for next release cycle (#9210) Greg Landrum 2026-03-27 18:17:07 +01:00
• 351f8f378f release prep (#9206) Release_2026_03_1 Greg Landrum 2026-03-27 10:37:45 +01:00
• 2096c7fe33 Enable templating for macrocycles (#9203) Nic Zonta 2026-03-27 06:25:20 +01:00
• c9dfd5a40e [bot] Update molecular templates header (#9205) github-actions[bot] 2026-03-27 06:21:02 +01:00