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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

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Release_2011_09_1

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Release_2012_06_1

Release_2012_06_1beta1

Release_2012_09_1

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Release_2012_09_beta2

Release_2012_12_1

Release_2012_12_1beta1

Release_2013_01_1beta1

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Release_2013_09_1pre

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Release_2014_03_1

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Release_2014_09_2

Release_2015_03_1

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Release_2015_09_1beta1

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Release_2020_03_6

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Release_2020_09_1b1

Release_2020_09_2

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Release_2020_09_5

Release_2021_03_1

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Release_2024_03_1

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Release_test_for_zenodo

inactive/premodern_master

Mono Color

• 4552642d97 SA Score updates (#7928) David Cosgrove 2024-10-29 05:51:22 +00:00
• c21ed053a1 Need to reserve space before assignment (#7964) Brian Kelley 2024-10-28 09:11:06 -04:00
• e372fc55f7 ... and more mem errors fixed (#7924) Ricardo Rodriguez 2024-10-25 01:01:34 -04:00
• 0b37f0f65d Improved handling of SP/TB/OH reording in SMILES/SMARTS. (#6777) John Mayfield 2024-10-21 03:55:08 +01:00
• 64fcea7391 [fix] issue #7572, precondition rootAtAtom if more than one fragment exists (#7811) Eric Boittier 2024-11-28 07:06:44 +01:00
• e66be93f1b fixing the doc string in the shape alignment code (#8040) Jessica Braun 2024-11-26 17:13:46 +01:00
• 7b31d5307b MergeQueryHs better detects hydrogens in OR queries (#8043) Brian Kelley 2024-11-25 22:44:32 -05:00
• 1b0a20c372 Fix shifting of a potentially negative number (#8014) Ricardo Rodriguez 2024-11-24 00:50:16 -05:00
• 703b6d38c3 disable UBSAN builds in CI (#8030) Greg Landrum 2024-11-24 06:49:05 +01:00
• 112fc3e453 improve defaults for the shape-based alignment (#8029) Greg Landrum 2024-11-23 03:58:04 +01:00
• e7b79fe4f9 Fix probe molecule transformation for ShapeAlign (#8016) Greg Landrum 2024-11-22 15:23:48 +01:00
• a0a21e6ec6 Fixes #8023 (#8024) Greg Landrum 2024-11-21 14:28:19 +01:00
• 614116a398 Make sure that FreeSASA can be built as DLL on Windows (#7985) Paolo Tosco 2024-11-20 16:17:11 +01:00
• fc6e37d11e fix #8019 (#8020) Paolo Tosco 2024-11-20 09:09:56 +01:00
• db0df54347 Fix some minor issues reported by ubsan and the compiler (#8015) Ricardo Rodriguez 2024-11-20 03:09:22 -05:00
• d8bc5d61f8 Catch exceptions in MultithreadedMolSupplier callbacks (#7810) Ivan Tubert-Brohman 2024-11-19 11:22:25 -05:00
• 39d4662ae7 Throw when attempting to normalize a Zero RDGeom::Point (#8008) Ricardo Rodriguez 2024-11-18 22:33:22 -05:00
• ffb100d928 avoid division by zero (#8013) Ricardo Rodriguez 2024-11-18 22:32:44 -05:00
• f35e7e6414 remove no-op macros and dead code (pt 1) (#8012) Hussein Faara 2024-11-18 19:31:56 -08:00
• eaf544ab6f SynthonSpace Search (#7978) David Cosgrove 2024-11-17 07:13:54 +00:00
• ff93b2919f look at y if x is very small (#8011) Ricardo Rodriguez 2024-11-17 00:22:25 -05:00
• 8c1bf34ed7 implemented JSON parsers for SanitizeFlags and RemoveHsParameters for CFFI and MinimalLib (#8000) Paolo Tosco 2024-11-16 05:16:25 +01:00
• 999d9097c1 fix potential division by zero (#8007) Ricardo Rodriguez 2024-11-15 10:16:29 -05:00
• fe872f8985 expanded documentaiton in Chem and AllChem (#8004) Greg Landrum 2024-11-15 15:33:22 +01:00
• 9495dd5413 Expose tautomer scoring functions to python (#7994) Brian Kelley 2024-11-14 23:37:35 -05:00
• c2168cd8be Fix for kekuleAtrop wedge error (#7992) tadhurst-cdd 2024-11-14 21:39:38 -06:00
• 1aa30412cd Mol to smiles docs (#8005) David Cosgrove 2024-11-14 14:34:30 +00:00
• 7872341b92 fixes #8001 (#8002) Greg Landrum 2024-11-14 05:14:51 +01:00
• 9c63cf6c54 Expose molzip functionality to MinimalLib (#7959) Paolo Tosco 2024-11-12 17:16:14 +01:00
• 9db22a9178 Update SMILES parsing syntax error to include bad token position (#7979) Hussein Faara 2024-11-12 05:47:15 -08:00
• 384e296ba0 Remove unused code from GraphMol/SmilesParse (#7996) Hussein Faara 2024-11-10 20:58:12 -08:00
• 57a9d2928f Fix incorrect CIP values for some aromatic atropisomers (#7957) tadhurst-cdd 2024-11-09 03:32:46 -06:00
• 75e8858a93 Fixes #7989 Incorrect benzyl deprotection reaction (#7990) Brian Kelley 2024-11-07 12:34:59 -05:00
• 649a62a39d Fix for trimethylcyclohexane error (#7949) tadhurst-cdd 2024-11-06 23:15:32 -06:00
• b1d322555b Expose propertyFlags to CFFI and MinimalLib (#7960) Paolo Tosco 2024-11-07 06:08:27 +01:00
• 5b943e3a55 Fixed #7986 (#7987) Greg Landrum 2024-11-05 19:58:48 +01:00
• b16b6026e8 Use .dylib on macOS for PostgreSQL 16+ (#7869) Michael Cho 2024-11-01 01:18:02 -04:00
• baa2a95002 Move CI builds to macos-14 (#7968) Greg Landrum 2024-10-31 18:15:46 +01:00
• 2f119c2693 Convert reaction fingerprinter to use FingerprintGenerators (#7931) Greg Landrum 2024-10-31 06:58:02 +01:00
• 64061b6ca7 - remove deprecation warnings by switching MinimalLib to fingerprint generators (#7938) Paolo Tosco 2024-10-30 06:15:58 +01:00
• eacc365b27 GitHub 7865 haspropwithvaluequery leaks (#7872) Brian Kelley 2024-10-30 01:12:40 -04:00
• 08bf105e5d Allow inclusion of molecule names in ScaffoldNetwork (#7956) PatrickPenner 2024-10-30 05:11:30 +00:00
• 511d4d941a Fixes a regression introduced in #7582 which made all SWIG enums become type-unsafe (#7972) Paolo Tosco 2024-10-30 06:08:14 +01:00
• 44fbe4a409 SA Score updates (#7928) David Cosgrove 2024-10-29 05:51:22 +00:00
• 1201f214c4 One final round of mem errors (#7943) Ricardo Rodriguez 2024-10-29 01:46:43 -04:00
• d0fcbdac0d Need to reserve space before assignment (#7964) Brian Kelley 2024-10-28 09:11:06 -04:00
• f66ad7e7c1 Replace awful enum reflection macros with Better Enums (#7913) Paolo Tosco 2024-10-25 08:17:07 +02:00
• ccfb1fa688 ... and more mem errors fixed (#7924) Ricardo Rodriguez 2024-10-25 01:01:34 -04:00
• f240cfe2e7 release prep Release_2024_09_2 greg landrum 2024-10-25 06:47:09 +02:00
• 41e3c90dce Restore "oops, exponential is a pain" code snippet in the RGD algorithm (#7898) Paolo Tosco 2024-10-07 15:08:50 +02:00
• 5c5de2f78b Fix inversion of stereo with canonicalizeConformer (#7878) Greg Landrum 2024-10-10 15:57:39 +02:00
• 91c312092b Fix 4.3.0--4.4.0 sql upgrade script (#7774) esiaero 2024-10-24 19:57:33 -07:00
• dfd14fed50 Support Writing CX Extensions for Reactions (#7838) Kollin Trujillo 2024-10-24 10:31:04 -07:00
• cd833f1200 rename test (#7952) Ricardo Rodriguez 2024-10-24 04:47:54 -04:00
• ee2f8ec839 Updates to the Docs/Book directory (#7942) Greg Landrum 2024-10-22 16:07:25 +02:00
• 6559b45e14 Update PUBCHEMSHAPE_URL and remove patch code (#7900) UENO, M. 2024-10-07 23:17:58 +09:00
• 7f7615200e Add to Cookbook "Include a Bond Index" recipe and image (#7939) Jeremy Monat 2024-10-21 22:31:08 -04:00
• 10c12d8d74 Documentation updates (#7933) Greg Landrum 2024-10-19 17:19:59 +02:00
• 085e92b274 Only save the most recent CIP rank for sorting (#7932) Kevin Boyd 2024-10-18 22:17:54 -07:00
• 27f97157ff Fixes #7929 (#7930) Ricardo Rodriguez 2024-10-17 23:34:50 -04:00
• 1b06a42349 Fixes #7044 (#7137) Yakov Pechersky 2024-10-17 23:32:20 -04:00
• 80b3a799da Update close_stale_issues.yml (#7925) Greg Landrum 2024-10-17 08:59:39 +02:00
• a97e0b3d3f FindPython Development.Module instead of Development (#7881) Yakov Pechersky 2024-10-17 02:22:18 -04:00
• 4f0862f43f Sort CIP entries in place using a lightweight wrapper, only sort tied entries (#7911) Kevin Boyd 2024-10-16 20:42:07 -07:00
• 0bfb5c6644 Fixes #7699 (#7904) Greg Landrum 2024-10-16 16:21:52 +02:00
• 70c9d9241e auto-close stale issues and PRs (#7920) Greg Landrum 2024-10-16 05:57:05 +02:00
• ab5483dc51 Fix canonicalization of stereogroups (#7041) tadhurst-cdd 2024-10-11 10:09:18 -05:00
• 880a13a507 Optimize Butina Clustering for Performance and Expand API (#7892) EvaSnow 2024-10-10 21:44:03 -07:00
• 28bdbe6ade Fixes #7873 (#7885) Brian Kelley 2024-10-11 00:42:52 -04:00
• 21934c2598 [IterateCIPRanks] Precompute neighbor indices and counts, sort them together for each atom (#7889) Kevin Boyd 2024-10-10 07:27:33 -07:00
• 863c3a57bc Additional compatibility updates for commutator/negator settings for operator @= (#7834) esiaero 2024-10-10 07:12:27 -07:00
• 518044f574 Fix some more mem errors in 2024.09.1 (#7899) Ricardo Rodriguez 2024-10-10 10:08:50 -04:00
• 156289c500 Prevent SIGSEGV in SplitMolByPDBResidues (#7880) Timothy Palpant 2024-10-10 14:31:31 +02:00
• d91cc9f812 expose preset color palettes to MinimalLib through JSON (#7853) Paolo Tosco 2024-10-10 14:30:42 +02:00
• 9b03e12d37 Another performance improvement in CIP labelling (#7854) Dan Nealschneider 2024-10-05 20:25:14 -07:00
• 506e14486f Use smart pointer for bits. (#7884) David Cosgrove 2024-10-05 06:30:55 +01:00
• 556ab317d0 Improve Morgan Fingerprint Performance (#7862) Kevin Boyd 2024-10-04 21:46:46 -07:00
• e617d741fb expose three ROMol methods which were not previously exposed to SWIG wrappers (#7895) Paolo Tosco 2024-10-05 06:38:33 +02:00
• 2469263f8d Fix some mem errors in 2024.09.1 (#7867) Ricardo Rodriguez 2024-10-03 10:05:43 -04:00
• 5e946fe29d Use smart pointer for buffer. (#7883) David Cosgrove 2024-10-03 05:55:45 +01:00
• 4768f2dad7 fix #7782 (#7783) Paolo Tosco 2024-10-03 06:52:34 +02:00
• eec3f59e3e [CI]: temporarily be explicit about using the macos-12 image (#7882) Greg Landrum 2024-10-03 06:44:07 +02:00
• aa7d864612 Simple speed up for CIPLabeler (#7826) Dan Nealschneider 2024-09-30 19:11:03 -07:00
• 37f0af6350 Gitignore fix (#7861) PatrickPenner 2024-10-01 02:10:24 +00:00
• dc366cd459 Fixes #7685 (#7864) Ricardo Rodriguez 2024-09-28 23:23:24 -04:00
• 7546167033 Fix 4.3.0--4.4.0 sql upgrade script (#7774) esiaero 2024-10-24 19:57:33 -07:00
• 2e5f7ce80c Support Writing CX Extensions for Reactions (#7838) Kollin Trujillo 2024-10-24 10:31:04 -07:00
• 9e2b3f233e rename test (#7952) Ricardo Rodriguez 2024-10-24 04:47:54 -04:00
• fe6e239da2 Updates to the Docs/Book directory (#7942) Greg Landrum 2024-10-22 16:07:25 +02:00
• f29dd30e84 Add to Cookbook "Include a Bond Index" recipe and image (#7939) Jeremy Monat 2024-10-21 22:31:08 -04:00
• 2553cfce73 Improved handling of SP/TB/OH reording in SMILES/SMARTS. (#6777) John Mayfield 2024-10-21 03:55:08 +01:00
• cf29f0895f Documentation updates (#7933) Greg Landrum 2024-10-19 17:19:59 +02:00
• 54025259d3 Only save the most recent CIP rank for sorting (#7932) Kevin Boyd 2024-10-18 22:17:54 -07:00
• 077493b209 Fixes #7929 (#7930) Ricardo Rodriguez 2024-10-17 23:34:50 -04:00
• ad4ee83aec Fixes #7044 (#7137) Yakov Pechersky 2024-10-17 23:32:20 -04:00
• 5cc23143da Update close_stale_issues.yml (#7925) Greg Landrum 2024-10-17 08:59:39 +02:00
• 470df8cd2f FindPython Development.Module instead of Development (#7881) Yakov Pechersky 2024-10-17 02:22:18 -04:00
• 5d840450be Sort CIP entries in place using a lightweight wrapper, only sort tied entries (#7911) Kevin Boyd 2024-10-16 20:42:07 -07:00
• df51a2def3 Fixes #7699 (#7904) Greg Landrum 2024-10-16 16:21:52 +02:00
• 0f67ae6f68 auto-close stale issues and PRs (#7920) Greg Landrum 2024-10-16 05:57:05 +02:00