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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

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Release_test_for_zenodo

inactive/premodern_master

Mono Color

• 5ea3994bd0 A fix and some refactoring for substructure highlighting in notebooks (#8851) Greg Landrum 2025-10-11 20:36:20 +02:00
• 3a4d4df17e allow default radii in the DCLV calculation (#8836) Greg Landrum 2025-10-11 20:35:20 +02:00
• 9fd5595f98 use bond labels in the ranking in MolFragmentToSmiles (#8861) Greg Landrum 2025-10-10 14:58:45 +02:00
• dfdddb3fc9 Add extra info about return value. (#8860) David Cosgrove 2025-10-10 13:58:20 +01:00
• 7d1e662bc7 Use std::string_view for property keys (#8844) Ricardo Rodriguez 2025-10-09 16:14:48 +02:00
• ad1fcb5b7b Use properties in the MolDrawOptions python wrappers to make setting/getting colours easier (#8857) Greg Landrum 2025-10-09 14:14:19 +02:00
• 00583fc1ab Fix a couple issues related to atom list handling in V3000 mol blocks (#8824) Greg Landrum 2025-10-09 05:26:01 +02:00
• 350c22f7dd Install expat lib in static builds (#8832) Ricardo Rodriguez 2025-10-09 05:25:11 +02:00
• b0ef80d68d Allow labeled atoms to have working queries (#8849) Brian Kelley 2025-10-08 22:46:20 -04:00
• 686ca3fd6e same docs for same behaviour (#8854) Niels Maeder 2025-10-09 04:44:58 +02:00
• 9eaa193186 Merge simple AND queries onto atoms. (#8830) Ricardo Rodriguez 2025-10-09 04:38:42 +02:00
• db93262a3e Add safeSetattr to more params / options objects (#8842) Niels Maeder 2025-10-08 16:15:20 +02:00
• b2fe43a9ad add Reaction From Smiles python wrapper (#8843) Rachael Pirie 2025-10-08 15:13:06 +01:00
• 7b7a8a4e17 Refactor iostreams includes (#8846) Ricardo Rodriguez 2025-10-08 16:08:01 +02:00
• a4b63d7df5 Minor refactor of the python wrappers (#8847) Ricardo Rodriguez 2025-10-05 09:42:31 +02:00
• 66787fe604 new release prep (#8848) Greg Landrum 2025-10-05 09:23:33 +02:00
• 6b30df1e40 run clang-tidy and clang-format on the chemdraw files (#8837) Greg Landrum 2025-10-03 17:21:56 +02:00
• 158db5d1a7 link expat to ChemDraw_static (#8839) Ricardo Rodriguez 2025-10-03 17:12:49 +02:00
• fbf4990709 Fixes a leak in ChemDraw code (#8828) Ricardo Rodriguez 2025-10-02 06:04:24 +02:00
• 485a88f3dc fix #8749 (#8835) Paolo Tosco 2025-10-02 05:58:04 +02:00
• 237a1d9027 update release artifacts Release_2025_09_1 Greg Landrum 2025-09-30 08:13:45 +02:00
• 23ffd85f60 - fix #8481 (#8808) Paolo Tosco 2025-09-29 17:33:02 +02:00
• f00a8cbb4c ScsrHbondMrvError (#8646) tadhurst-cdd 2025-09-29 10:30:50 -05:00
• 24b2039040 Implement returnDrawCoords JSON option in MinimalLib to return 2D drawing coordinates when SVG or canvas depictions are generated (#8815) Paolo Tosco 2025-09-29 09:36:06 +02:00
• 56df4de046 fix (#8829) Ricardo Rodriguez 2025-09-29 09:25:14 +02:00
• 2e1d946f6d DCLV updates (#8756) Rachael Pirie 2025-09-26 15:40:11 +01:00
• d304f9f416 Trim spaces from RDProp strings to simulate reading from SDFiles (#8760) Brian Kelley 2025-09-26 00:14:23 -04:00
• c15eb1a143 Fixes #8633 (#8794) Greg Landrum 2025-09-26 05:33:13 +02:00
• 053a0283f7 Patch RapidJSON to make sure it builds on all platforms (#8818) Paolo Tosco 2025-09-26 05:28:46 +02:00
• 7e9293ed25 Fix an out of bounds access when replacing fragments (#8767) Brian Kelley 2025-09-25 09:53:50 -04:00
• 4f2e61cbd3 expose exceeded timeout (#8816) Niels Maeder 2025-09-25 14:07:43 +02:00
• 64f7a5456f Stop External/rapidjson-1.1.0 and Code/RDGeneral going to ${CMAKE_SOURCE_DIR} (#8810) Joshua Black 2025-09-25 14:05:35 +02:00
• 553424d6b6 Revert "Create a function to extract some specified atoms from a ROMol as a new ROMol by creating new graph (#8742) (#8743)" (#8814) Brian Kelley 2025-09-25 04:54:36 -04:00
• c7a92389d9 Beta release prep (#8804) Release_2025_09_1b1 Greg Landrum 2025-09-24 11:07:07 +02:00
• 040bdb61c7 Create a function to extract some specified atoms from a ROMol as a new ROMol by creating new graph (#8742) (#8743) Hussein Faara 2025-09-23 21:39:52 -07:00
• d13b002d2d update default ET version to 2 in getExperimentalTorsions (#8798) Niels Maeder 2025-09-24 05:56:35 +02:00
• a5bcf726e1 allow custom shape points (#8799) Greg Landrum 2025-09-23 18:56:03 +02:00
• 805294c27f - move MolDrawOptions JSON parsing code to a separate compilation unit (#8783) Paolo Tosco 2025-09-23 09:27:13 +02:00
• e9a3eafc9b Set explicit COST=100 for SQL functions as suggested in #8711 (#8784) dpdoughe 2025-09-22 21:15:34 -07:00
• e65d8cbcb4 implement #8793 (#8796) Paolo Tosco 2025-09-23 06:13:08 +02:00
• cded6cc4e0 ForceFieldHelpers: fix “No Python class registered” error (#8800) Vandan Revanur 2025-09-23 06:03:57 +02:00
• 951be4f06e fixes #5078 (#8795) Greg Landrum 2025-09-22 11:06:42 +02:00
• 5b1d04d23e Fix grad scaling (#8791) Niels Maeder 2025-09-21 18:19:50 +02:00
• 97e1a764eb fix a mistake caused by a dumb suggestion (#8792) Greg Landrum 2025-09-19 09:33:32 +02:00
• d392c755b7 Document Options in RGroupDcompose and other minor docs fixes (#8757) badisa 2025-09-18 08:41:16 -06:00
• d12932f13e support bond property lists in SDF (#8778) Greg Landrum 2025-09-17 16:17:12 +02:00
• 50530ef7cb Changed linux build from source docs to use miniconda (#8781) PatrickPenner 2025-09-17 14:16:11 +00:00
• 5ed6c56cc8 Avoid code duplication through a templated function and improve JSON parsing of Boolean flags (#8773) Paolo Tosco 2025-09-16 16:29:04 +02:00
• b693c5d4df Revert "Fixes #8644 (#8768)" (#8787) Greg Landrum 2025-09-16 16:28:01 +02:00
• a47a5d91aa Fixes #8644 (#8768) Ricardo Rodriguez 2025-09-15 23:24:45 -04:00
• 10e7d50a35 - make InteractiveRenderer error reporting more robust (#8774) Paolo Tosco 2025-09-16 04:59:09 +02:00
• 475c892215 When building RDKit on Windows Server 2022 (the windows-latest GitHub runner) (#8763) Chris Von Bargen 2025-09-12 11:24:15 -04:00
• 8b8d6a3fe2 RDKit's InChi build tries to guess whether the C compiler provides (#8764) Chris Von Bargen 2025-09-12 11:15:19 -04:00
• bf35a4204e Fix non matching if(x) end(x) statement (#8769) Brian Kelley 2025-09-12 17:08:16 +02:00
• 6da61ce9ac Fixes #8712 (#8736) Ricardo Rodriguez 2025-09-10 23:01:08 -04:00
• 6d8fca2fbf Fixes #8689 (#8738) Greg Landrum 2025-09-03 12:15:09 +02:00
• 9f7af7bd8f tag release Release_2025_03_6 Release_2025_03 greg landrum 2025-08-29 15:10:43 +02:00
• 5d1bdc3f66 Expose CDX support to FileParsers and ChemDraw to SWIG (#8681) Brian Kelley 2025-08-28 22:39:22 -04:00
• bff07efc07 patch the pubchem alignment code (#8733) Greg Landrum 2025-08-28 09:18:03 +02:00
• 801ca827ca CanonicalizeConformer inverts structure (#8734) David Cosgrove 2025-08-27 16:12:08 +01:00
• a57727a502 document the way the 2D/3D flag in ctabs is handled (#8722) Greg Landrum 2025-08-25 19:36:37 +02:00
• b82b21071a Fixes a bug with bad H positions in output conformer (#8731) Greg Landrum 2025-08-27 13:28:50 +02:00
• f1621c4e30 Add the useRingTemplates option to generateDepictionMatching2DStructure (#8688) Ricardo Rodriguez 2025-08-25 13:39:57 -04:00
• 5d082663b3 - expose RDK_BUILD_MINIMAL_LIB_RGROUPDECOMP in Code/MinimalLib/CMakeLists.txt (#8729) Paolo Tosco 2025-08-25 19:37:59 +02:00
• 240d5fb6b4 Update documentation for rdShapeAlign.AlignMol opt_param (#8724) Pat Riley 2025-08-25 10:56:59 -04:00
• 80dcbdc461 Fix for Issue 8602 (#8668) tadhurst-cdd 2025-08-20 03:10:47 -05:00
• e596067512 Fixes #7215 (#8710) Greg Landrum 2025-08-16 04:47:02 +02:00
• efe02a65b2 Fix build with Boost 1.89.0 (#8694) Michael Cho 2025-08-14 01:13:34 -04:00
• 85119ec262 increase max time for win64 CI builds (#8709) Greg Landrum 2025-08-15 16:18:05 +02:00
• 8aadd153a1 Fix drawing of very short arcs in lasso. (#8706) David Cosgrove 2025-08-15 07:25:32 +01:00
• ce959dd335 Fix offsets for DrawMoleculeWithHighlights. (#8680) David Cosgrove 2025-08-14 06:17:31 +01:00
• 8064687ffe Fixes #7264 (#8696) Greg Landrum 2025-08-12 16:27:18 +02:00
• ba4a7cbb23 Fix parse error messages for bad characters (#8675) Hussein Faara 2025-08-11 06:20:55 -07:00
• 5d3b06b8f3 explicitly set COMPOSE_BAKE to false (#8693) Paolo Tosco 2025-08-11 14:59:01 +02:00
• 2b2fd6880e Fix documentation errors for rdShapeAlign (#8685) badisa 2025-08-09 23:51:09 -06:00
• b1b6cf9024 Fixes #8654 (#8657) Greg Landrum 2025-07-30 05:56:52 +02:00
• cf269aa813 Expose CDX support to FileParsers and ChemDraw to SWIG (#8681) Brian Kelley 2025-08-28 22:39:22 -04:00
• dbd972497f patch the pubchem alignment code (#8733) Greg Landrum 2025-08-28 09:18:03 +02:00
• d54d0c5a10 CanonicalizeConformer inverts structure (#8734) David Cosgrove 2025-08-27 16:12:08 +01:00
• 81226d84ad Fixes a bug with bad H positions in output conformer (#8731) Greg Landrum 2025-08-27 13:28:50 +02:00
• be2b1899ae Add the useRingTemplates option to generateDepictionMatching2DStructure (#8688) Ricardo Rodriguez 2025-08-25 13:39:57 -04:00
• dd044522c1 - expose RDK_BUILD_MINIMAL_LIB_RGROUPDECOMP in Code/MinimalLib/CMakeLists.txt (#8729) Paolo Tosco 2025-08-25 19:37:59 +02:00
• b35ecc11e8 document the way the 2D/3D flag in ctabs is handled (#8722) Greg Landrum 2025-08-25 19:36:37 +02:00
• 4cc9d6f2e6 Update documentation for rdShapeAlign.AlignMol opt_param (#8724) Pat Riley 2025-08-25 10:56:59 -04:00
• 3f60cb5674 Fix for Issue 8602 (#8668) tadhurst-cdd 2025-08-20 03:10:47 -05:00
• 52d8bd02b1 Fixes #7215 (#8710) Greg Landrum 2025-08-16 04:47:02 +02:00
• 76c813cd3c increase max time for win64 CI builds (#8709) Greg Landrum 2025-08-15 16:18:05 +02:00
• f90b4382ca Fix drawing of very short arcs in lasso. (#8706) David Cosgrove 2025-08-15 07:25:32 +01:00
• 7da14fb77c Disable ChemDraw support by default (#8707) Brian Kelley 2025-08-14 14:21:24 -04:00
• b9666d93b8 Fix offsets for DrawMoleculeWithHighlights. (#8680) David Cosgrove 2025-08-14 06:17:31 +01:00
• db5378567b Fix build with Boost 1.89.0 (#8694) Michael Cho 2025-08-14 01:13:34 -04:00
• 4007e0c555 Fixes #7264 (#8696) Greg Landrum 2025-08-12 16:27:18 +02:00
• 9b73ebf2d3 Fix parse error messages for bad characters (#8675) Hussein Faara 2025-08-11 06:20:55 -07:00
• 42008290e7 explicitly set COMPOSE_BAKE to false (#8693) Paolo Tosco 2025-08-11 14:59:01 +02:00
• 53a01430e0 Fix documentation errors for rdShapeAlign (#8685) badisa 2025-08-09 23:51:09 -06:00
• ccefda882d Fixes #8654 (#8657) Greg Landrum 2025-07-30 05:56:52 +02:00
• 2351e36e8c tag release Release_2025_03_5 greg landrum 2025-07-26 05:43:37 +02:00
• ae975fb3c0 Fixes #8586 Greg Landrum 2025-06-25 08:51:23 +02:00
• ba6850d266 Fix #8638 (#8639) Patrick Kunzmann 2025-07-25 14:33:32 +02:00
• b802bdf2be add clearPropertyCache() (#8533) Greg Landrum 2025-05-18 08:14:05 +02:00