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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

• 8f74cd4166 Fix arrowhead8500 (#8504) David Cosgrove 2025-05-08 05:48:54 +01:00
• 50cb175ad6 Set default Eigen3 version to 3.4.0 (#8477) Yakov Pechersky 2025-05-05 03:00:20 -04:00
• f895551205 Fixes #8485 (#8490) Greg Landrum 2025-05-05 08:57:18 +02:00
• 7ae787273b style: apply modernize-use-override (#8137) Eisuke Kawashima 2025-04-25 19:24:58 +09:00
• a3a6d0cd3d improve operator<< for stereogroups (#8489) Greg Landrum 2025-05-01 16:43:33 +02:00
• ed510b64fc Make Cartridge @= operator coordinate agnostic (#8488) paconius 2025-04-30 23:21:08 -04:00
• f6439a0a75 Clarify Docstring of molzip when called with a Single mol object (#8470) Forrest 2025-04-28 07:33:25 -06:00
• a3365d5d9c Add documentation for SynthonSpaceSearch. (#8293) David Cosgrove 2025-04-30 16:35:01 +01:00
• 87f3f5521f Fix #7112 (#8483) Patrick Kunzmann 2025-04-30 16:22:45 +02:00
• d947de9eee A couple optimizations to when the ring finding code is called (#8482) Greg Landrum 2025-04-30 16:21:49 +02:00
• 76326de2a6 Consolidate MinimalLib Dockerfiles to avoid code duplication (#8412) Paolo Tosco 2025-04-28 08:57:30 +02:00
• 93b002e638 Fixes #8460 (#8468) Greg Landrum 2025-04-28 07:38:50 +02:00
• 0355bed21c ShapeInput from subset of atoms in molecule (#8449) David Cosgrove 2025-04-27 05:51:53 +01:00
• 1feddc1570 Support Ctrl+C in determineBondOrders (#8557) Ricardo Rodriguez 2025-05-26 23:01:29 -04:00
• b418f5974d Fix irritating warning when DrawMolMCHLasso compiled. (#8540) David Cosgrove 2025-05-27 03:56:35 +01:00
• 18d4d65fb0 Update python def of MolToSVG (Fix #7497) (#8331) Yi-Shu Tu 2025-05-26 21:45:00 -05:00
• 1147bcbc6d Fixes #8527 (#8542) paconius 2025-05-25 08:58:48 -04:00
• f7a3bfe4e2 replace incorrect Freetype cmake flags with correct ones (#8543) Paolo Tosco 2025-05-25 14:55:55 +02:00
• 6533bbfaa2 Add missing default values to docker-compose configuration (#8544) Paolo Tosco 2025-05-24 07:29:06 +02:00
• 2a6307b0aa 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
• f3cd17ba37 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
• 0c70360dab allow limiting the number of stereo groups to process (#8541) tadhurst-cdd 2025-05-22 21:39:14 -05:00
• c6f33913ac Add a "time out" to determineBondOrders (#8548) Ricardo Rodriguez 2025-05-21 23:13:45 -04:00
• 73a7378ddb Avoid a large number of warnings when building MinimalLib with emscripten (#8545) Paolo Tosco 2025-05-22 05:08:01 +02:00
• 22dfa85110 Fix ETKDG double bond check from #8518 (#8528) Niels Maeder 2025-05-19 14:28:15 +02:00
• 9d4afd0e08 add clearPropertyCache() (#8533) Greg Landrum 2025-05-18 08:14:05 +02:00
• 440171cb1d DrawShapeArrow::doesRectClash uses origPts_. (#8535) David Cosgrove 2025-05-18 07:13:00 +01:00
• ca41fa5bfd Add SCSR parsing to RDKit (#8147) tadhurst-cdd 2025-05-14 06:37:59 -05:00
• 49995f149c Change default ETversion. (#8414) David Cosgrove 2025-05-14 06:42:48 +01:00
• 7d452ebe93 Fixes 8327 (#8328) Inwan Yoo 2025-05-13 19:27:13 +09:00
• 3eb71c50ca A few mem fixes in tests (#8521) Ricardo Rodriguez 2025-05-13 06:17:52 -04:00
• a9477d2694 Modernization of some substructure code (#8450) Greg Landrum 2025-05-12 06:33:25 +02:00
• 123875aadd add support for allene- and cumulene-like structures to KDG (#8518) Greg Landrum 2025-05-12 06:32:54 +02:00
• 7b729a670f Explain DrawArrow and rawCoords=True (#8517) Jeremy Monat 2025-05-10 23:21:44 -04:00
• 5861d503e5 Synthon space hit filters (#8473) David Cosgrove 2025-05-11 04:14:12 +01:00
• 7467fe005f Fixes #8508 (#8514) Greg Landrum 2025-05-11 05:10:18 +02:00
• ab1ef7c267 expose cleanupStereoGroups to python (#8515) Greg Landrum 2025-05-11 05:08:38 +02:00
• 317a952361 Fixes #8501 (#8511) Greg Landrum 2025-05-10 23:52:43 +02:00
• 2ee69bf477 [bot] Update molecular templates header templates_update_50de9ba github-actions[bot] 2025-05-10 01:40:01 +00:00
• 3eadb40d09 fixes #8491 (#8512) Greg Landrum 2025-05-08 19:24:16 +02:00
• efbb7d7061 Fixes #8424 (#8469) Greg Landrum 2025-05-08 13:54:41 +02:00
• 35cb7809f2 Fixes #8492 (#8493) Ricardo Rodriguez 2025-05-08 02:05:13 -04:00
• 06196b6912 Synthon space github8502 (#8509) David Cosgrove 2025-05-08 05:54:24 +01:00
• f00735a310 Fix arrowhead8500 (#8504) David Cosgrove 2025-05-08 05:48:54 +01:00
• 1356292c08 Set default Eigen3 version to 3.4.0 (#8477) Yakov Pechersky 2025-05-05 03:00:20 -04:00
• 5976eead54 Fixes #8485 (#8490) Greg Landrum 2025-05-05 08:57:18 +02:00
• 5e58f20433 improve operator<< for stereogroups (#8489) Greg Landrum 2025-05-01 16:43:33 +02:00
• 9d0f15172f Make Cartridge @= operator coordinate agnostic (#8488) paconius 2025-04-30 23:21:08 -04:00
• 5e3c08c185 Add documentation for SynthonSpaceSearch. (#8293) David Cosgrove 2025-04-30 16:35:01 +01:00
• 4b47841e90 Fix #7112 (#8483) Patrick Kunzmann 2025-04-30 16:22:45 +02:00
• 1ce0078a7c A couple optimizations to when the ring finding code is called (#8482) Greg Landrum 2025-04-30 16:21:49 +02:00
• c974ad42bf Clarify Docstring of molzip when called with a Single mol object (#8470) Forrest 2025-04-28 07:33:25 -06:00
• e87dc6ee0f Consolidate MinimalLib Dockerfiles to avoid code duplication (#8412) Paolo Tosco 2025-04-28 08:57:30 +02:00
• 1215922df1 Fixes #8460 (#8468) Greg Landrum 2025-04-28 07:38:50 +02:00
• 2de1dabdc1 ShapeInput from subset of atoms in molecule (#8449) David Cosgrove 2025-04-27 05:51:53 +01:00
• 7c54c8b78a release updates Release_2025_03_2 greg landrum 2025-04-26 07:13:00 +02:00
• 287bb21d8c support forming H2 with connectTheDots (#8452) Greg Landrum 2025-04-25 13:19:16 +02:00
• 8fce24a549 Only apply transformation to reference centre when overlaying molecule onto molecule. (#8463) David Cosgrove 2025-04-25 09:57:32 +01:00
• 98253e5f8f Add a custom CXSMILES feature to indicate Zero Order Bonds (#8454) Ricardo Rodriguez 2025-04-22 03:56:58 -04:00
• d620aaf2f6 Add the safeSetattr to the rdMolFiles param objects (#8457) Niels Maeder 2025-04-22 06:45:06 +02:00
• 8825e39486 Protect Python DrawOptions from bad attributes. (#8453) David Cosgrove 2025-04-19 05:05:50 +01:00
• c2e95f94ac add function to overwrite __setattr__ to only accept valid arguments (#8448) Niels Maeder 2025-04-18 05:33:16 +02:00
• 5e675ce78b add StereoGroup.getBonds() to Python wrapper (#8451) Greg Landrum 2025-04-17 16:22:22 +02:00
• f15cfb9f4f Fixes #8438 (#8447) Greg Landrum 2025-04-17 06:47:00 +02:00
• 119124f491 fix a logic error in needsHs (#8442) Greg Landrum 2025-04-16 14:36:45 +02:00
• 66df22bd30 Set useCutOff in PrepareConformer. (#8446) David Cosgrove 2025-04-16 11:14:59 +01:00
• 9f9c97a628 switch to target_platform=14 (#8445) Greg Landrum 2025-04-16 09:45:24 +02:00
• 9e52f2fb32 Moving towards getting all tests to pass when using the new stereo code (#8409) Greg Landrum 2025-04-15 14:00:32 +02:00
• d61eda68ed bump versions of SDK in MacOS CI jobs (#8439) Greg Landrum 2025-04-15 13:57:46 +02:00
• e77410d939 Support pickling Shape inputs (#8434) David Cosgrove 2025-04-14 17:03:50 +01:00
• 3a5e3b5907 Check for PAINS_C file existence in update_pains.py script (#8431) Filip Chmielewski 2025-04-11 11:16:25 +02:00
• d95883cdba Fixes #8420 (#8428) Greg Landrum 2025-04-10 19:15:34 +02:00
• dc255d67f8 - do not free sslib until patternFpArray is still needed by the test (#8407) Paolo Tosco 2025-04-09 13:33:23 +02:00
• 6dcc340c2d Enable the chiral flag on enumerated isomers (#8410) Ricardo Rodriguez 2025-04-09 05:59:27 -04:00
• 36c2870021 switch to C++20 (#8039) Greg Landrum 2025-04-09 11:57:17 +02:00
• 7402a876bb bump gcc version in CI (#8419) Greg Landrum 2025-04-09 06:20:24 +02:00
• 4f965e67fb Rascal Fix 8360 (#8376) David Cosgrove 2025-04-08 09:12:58 +01:00
• 08011f6263 Fix SynthonSpace build when RDK_USE_BOOST_SERIALIZATION is not defined (#8380) Paolo Tosco 2025-04-08 09:47:48 +02:00
• 45c030ee67 Fix indexing of heavy atoms in PubChemShape (#8417) David Cosgrove 2025-04-08 08:41:46 +01:00
• b87f77d33d Avoid a segfault in CoordGen when a double bond has stereo spec but no stereo atoms (#8415) Paolo Tosco 2025-04-08 09:32:59 +02:00
• 09a6f18d50 Fixes #3102 (#8413) Greg Landrum 2025-04-07 17:01:16 +02:00
• db20e5842f Speed up GetProp Python keyerrors (#8372) Dan Nealschneider 2025-04-07 04:55:22 -07:00
• 3c7c0e80fd Fix off-by-one error in Reduced Graph fingerprint bitstring. (#8385) David Cosgrove 2025-04-07 12:20:19 +01:00
• afb3a5e26a Fixes #8405 (#8406) Greg Landrum 2025-04-04 15:13:39 +02:00
• a3bb52bdfc Fixes github #8205 (#8368) Greg Landrum 2025-04-01 19:40:41 +02:00
• a60059f836 bump MaeParser version to 1.3.2 (enable building without boost::iostreams) (#8404) Paolo Tosco 2025-04-02 15:56:14 +02:00
• 278540a868 add a missed RDKIT_SYNTHONSPACESEARCH_EXPORT (#8399) Greg Landrum 2025-04-01 12:54:55 +02:00
• fc58b61c8b support forming H2 with connectTheDots (#8452) Greg Landrum 2025-04-25 13:19:16 +02:00
• 26033b6578 style: apply modernize-use-override (#8137) Eisuke Kawashima 2025-04-25 19:24:58 +09:00
• fee128300c Only apply transformation to reference centre when overlaying molecule onto molecule. (#8463) David Cosgrove 2025-04-25 09:57:32 +01:00
• 15e0f784b7 Add a custom CXSMILES feature to indicate Zero Order Bonds (#8454) Ricardo Rodriguez 2025-04-22 03:56:58 -04:00
• 3ec88d643a Add the safeSetattr to the rdMolFiles param objects (#8457) Niels Maeder 2025-04-22 06:45:06 +02:00
• 0d9e8fb6e2 Protect Python DrawOptions from bad attributes. (#8453) David Cosgrove 2025-04-19 05:05:50 +01:00
• 591748d019 add function to overwrite __setattr__ to only accept valid arguments (#8448) Niels Maeder 2025-04-18 05:33:16 +02:00
• 6a63afb767 add StereoGroup.getBonds() to Python wrapper (#8451) Greg Landrum 2025-04-17 16:22:22 +02:00
• 4b8ccb1282 Fixes #8438 (#8447) Greg Landrum 2025-04-17 06:47:00 +02:00
• 231f711c05 fix a logic error in needsHs (#8442) Greg Landrum 2025-04-16 14:36:45 +02:00
• a88ef96b33 Set useCutOff in PrepareConformer. (#8446) David Cosgrove 2025-04-16 11:14:59 +01:00
• 0e592ab981 switch to target_platform=14 (#8445) Greg Landrum 2025-04-16 09:45:24 +02:00
• 86141183c1 Moving towards getting all tests to pass when using the new stereo code (#8409) Greg Landrum 2025-04-15 14:00:32 +02:00