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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

Release_2011_03_2

Release_2011_06_1

Release_2011_06_1beta1

Release_2011_09_1

Release_2011_09_1beta1

Release_2011_12_1

Release_2011_12_1beta1

Release_2012_03_1

Release_2012_03_1beta1

Release_2012_06_1

Release_2012_06_1beta1

Release_2012_09_1

Release_2012_09_1beta1

Release_2012_09_1beta2

Release_2012_09_2

Release_2012_09_beta2

Release_2012_12_1

Release_2012_12_1beta1

Release_2013_01_1beta1

Release_2013_03_1

Release_2013_03_1beta1

Release_2013_03_2

Release_2013_06_1

Release_2013_06_1beta1

Release_2013_09_1

Release_2013_09_1beta

Release_2013_09_1beta1

Release_2013_09_1pre

Release_2013_09_2

Release_2014_03_1

Release_2014_03_1beta1

Release_2014_09_1

Release_2014_09_2

Release_2015_03_1

Release_2015_03_1beta1

Release_2015_09_1

Release_2015_09_1beta1

Release_2015_09_2

Release_2016_03_1

Release_2016_03_1b1

Release_2016_03_2

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Release_2016_09_1

Release_2016_09_1a1

Release_2016_09_1b1

Release_2016_09_2

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Release_2017_03_1

Release_2017_03_1b1

Release_2017_03_2

Release_2017_03_3

Release_2017_09_1

Release_2017_09_1b1

Release_2017_09_2

Release_2017_09_3

Release_2018_03_1

Release_2018_03_1b1

Release_2018_03_2

Release_2018_03_3

Release_2018_03_4

Release_2018_09_1

Release_2018_09_1b1

Release_2018_09_2

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

Release_2020_03_1

Release_2020_03_1b1

Release_2020_03_2

Release_2020_03_3

Release_2020_03_4

Release_2020_03_5

Release_2020_03_6

Release_2020_09_1

Release_2020_09_1b1

Release_2020_09_2

Release_2020_09_3

Release_2020_09_4

Release_2020_09_5

Release_2021_03_1

Release_2021_03_1b1

Release_2021_03_2

Release_2021_03_3

Release_2021_03_4

Release_2021_03_5

Release_2021_09_1

Release_2021_09_1b1

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Release_2021_09_5

Release_2022_03_1

Release_2022_03_1b1

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Release_2022_03_5

Release_2022_09_1

Release_2022_09_1b1

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Release_2023_03_1

Release_2023_03_1b1

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Release_2023_09_1b1

Release_2023_09_2

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Release_2023_09_5

Release_2023_09_6

Release_2024_03_1

Release_2024_03_1b1

Release_2024_03_2

Release_2024_03_3

Release_2024_03_4

Release_2024_03_5

Release_2024_03_6

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Release_2024_09_1b1

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Release_2026_03_2

Release_2026_03_3

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Release_Aug2007_1

Release_Jan2007_1

Release_Jan2008_1

Release_Jan2008_1RC1

Release_Jan2008_1beta1

Release_Jan2008_1beta2

Release_Jan2008_1beta3

Release_May2008_1

Release_May2008_1RC1

Release_May2008_1RC2

Release_Oct20006_1

Release_Oct2006_1

Release_Q12009_1

Release_Q12009_1beta3

Release_Q12009_1beta4

Release_Q12009_2

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Release_Q22009_1

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Release_Q42008_1

Release_Q42008_1RC1

Release_Q42009_1

Release_Q42009_1beta1

Release_test_for_zenodo

inactive/premodern_master

Mono Color

• 5d31d50122 bump versions of SDK in MacOS CI jobs (#8439) Greg Landrum 2025-04-15 13:57:46 +02:00
• 4ea67c70a5 Support pickling Shape inputs (#8434) David Cosgrove 2025-04-14 17:03:50 +01:00
• 37edf5b823 Check for PAINS_C file existence in update_pains.py script (#8431) Filip Chmielewski 2025-04-11 11:16:25 +02:00
• 7a9265b103 Fixes #8420 (#8428) Greg Landrum 2025-04-10 19:15:34 +02:00
• 1b9d0921b1 - do not free sslib until patternFpArray is still needed by the test (#8407) Paolo Tosco 2025-04-09 13:33:23 +02:00
• 8c80e2d656 Enable the chiral flag on enumerated isomers (#8410) Ricardo Rodriguez 2025-04-09 05:59:27 -04:00
• 8eb02b8bed switch to C++20 (#8039) Greg Landrum 2025-04-09 11:57:17 +02:00
• d3f75a115f bump gcc version in CI (#8419) Greg Landrum 2025-04-09 06:20:24 +02:00
• d7e1ce7cf4 Rascal Fix 8360 (#8376) David Cosgrove 2025-04-08 09:12:58 +01:00
• 92c63eb98c Fix SynthonSpace build when RDK_USE_BOOST_SERIALIZATION is not defined (#8380) Paolo Tosco 2025-04-08 09:47:48 +02:00
• 73382748bc Fix indexing of heavy atoms in PubChemShape (#8417) David Cosgrove 2025-04-08 08:41:46 +01:00
• d8dc968eaa 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
• 5817e52db2 Fixes #3102 (#8413) Greg Landrum 2025-04-07 17:01:16 +02:00
• 3facd882d6 Speed up GetProp Python keyerrors (#8372) Dan Nealschneider 2025-04-07 04:55:22 -07:00
• 1604a8b738 Fix off-by-one error in Reduced Graph fingerprint bitstring. (#8385) David Cosgrove 2025-04-07 12:20:19 +01:00
• 71935ecae3 Fixes #8405 (#8406) Greg Landrum 2025-04-04 15:13:39 +02:00
• 923483523e prep for next release cycle (#8402) Greg Landrum 2025-04-03 05:25:12 +02:00
• 030bd976de bump MaeParser version to 1.3.2 (enable building without boost::iostreams) (#8404) Paolo Tosco 2025-04-02 15:56:14 +02:00
• e3b1ca015b Fixes github #8205 (#8368) Greg Landrum 2025-04-01 19:40:41 +02:00
• 981360f55b add a missed RDKIT_SYNTHONSPACESEARCH_EXPORT (#8399) Greg Landrum 2025-04-01 12:54:55 +02:00
• d32c919066 prep for release (#8397) Release_2025_03_1 Greg Landrum 2025-03-31 20:11:10 +02:00
• 5c1fa74495 Fixes github #8364 and #8365 (#8366) Greg Landrum 2025-03-31 15:58:47 +02:00
• 151254c5f8 [INFRA] bump min linux runtime in CI to ubuntu 22.04 (#8373) Greg Landrum 2025-03-31 13:39:11 +02:00
• 71c4103475 Suppress large amounts of 'BOOST_NO_CXX98_FUNCTION_BASE macro redefined' warnings in clang/emcc builds (#7747) Paolo Tosco 2025-03-29 20:04:58 +01:00
• a3cb75b769 Change size_t into std::uint64_t in SearchResults (#8392) Paolo Tosco 2025-03-29 18:22:31 +01:00
• 32608ae0b4 Atoms bonded to metal atoms should always have their H counts explicit in SMILES (#8318) Greg Landrum 2025-03-29 07:26:03 +01:00
• 643b13cba4 switch to std::mt19937 (#8378) Ricardo Rodriguez 2025-03-23 13:45:57 -04:00
• 6e5f27445a Ignore invalid chirality labels when reading MAE inputs (#8347) Hussein Faara 2025-03-21 21:12:14 -07:00
• 80f41eb262 Fix default wiggly bond writing behaviour in CXSMILES writer (#8348) (#8367) Hussein Faara 2025-03-21 21:07:51 -07:00
• a9e79d35ad tag beta (#8369) Release_2025_03_1b1 Greg Landrum 2025-03-21 17:59:57 +01:00
• 7d02ac82fd Add RascalMCES option to require complete RingInfo rings (#8305) Rachel Walker 2025-03-21 05:54:10 -07:00
• 620a16108d Synthon Search Phase 2 (#8338) David Cosgrove 2025-03-21 12:09:34 +00:00
• f3b7fd0b59 Fixes #8351 (#8363) Greg Landrum 2025-03-20 12:03:45 +01:00
• 8ea8ec5e3f Fixes #7983 (#8342) Greg Landrum 2025-03-20 07:40:33 +01:00
• 33fda86856 Fixes #8308 (#8335) Greg Landrum 2025-03-19 12:00:39 +01:00
• 9b058c263b Github8353 (#8354) David Cosgrove 2025-03-17 18:54:15 +00:00
• 35c8c54a3a cartridge: expose sanitize options to mol_from_ctab (#8326) Greg Landrum 2025-03-11 06:14:44 +01:00
• fe5ccb7d47 Feat/use draw color in drawString() (#8334) Greg Landrum 2025-03-08 10:46:39 +01:00
• cad6962a37 Adds linker style zipping (#8289) Brian Kelley 2025-03-05 23:44:25 -05:00
• 28db5d706c Revert "Fixes #5134 (#5136)" (#8319) Greg Landrum 2025-03-05 18:11:24 +01:00
• b40f99eee3 Fixes #8304 (#8316) Greg Landrum 2025-03-04 14:56:08 +01:00
• c8d55d41dc amend declaration (#8302) Ricardo Rodriguez 2025-03-04 08:03:13 -05:00
• b64aea5082 apply query adjustments when makeAtomsGeneric is enabled (#8315) Greg Landrum 2025-03-04 13:50:24 +01:00
• 1727ffd538 Fix the way carbon is handed in cleanupOrganometallics() (#8301) Greg Landrum 2025-03-03 17:30:41 +01:00
• b3076c7728 update release notes and support files Release_2024_09_6 Release_2024_09 greg landrum 2025-02-28 06:15:02 +01:00
• 032614859a Tweak mol fragmenter (#8277) David Cosgrove 2025-02-20 04:56:01 +00:00
• 6a2f1069dd bump to InChI 1.07.3 (#8300) Greg Landrum 2025-02-26 15:23:19 +01:00
• f554b49235 mem fixes (#8276) Ricardo Rodriguez 2025-02-19 23:59:30 -05:00
• 9bf4c44de5 Fix memory leaks (#8298) Gareth Jones 2025-02-25 08:58:19 -07:00
• e97077ca32 Option for standard atom colours with highlighting (#8294) David Cosgrove 2025-02-24 16:46:24 +00:00
• c71a61c644 trimethylcyclohexane chirality error (#8272) tadhurst-cdd 2025-02-24 10:41:54 -06:00
• 456e202a85 fix inchi conversion leak 1 (#8291) Ricardo Rodriguez 2025-02-24 11:14:38 -05:00
• 70b7e13bed Fix buffer size in pickersCLI.cpp (#8282) Andrey Alekseenko 2025-02-21 06:04:15 +01:00
• 5bbb874eb2 try adding a CI job to build the minimallib docker image (#8290) Greg Landrum 2025-02-21 09:44:31 +01:00
• 187194a5d9 Expose basinThresh to the python layer (#8283) Niels Maeder 2025-02-20 10:12:17 +01:00
• d1204b4175 Throw error when V2000 coords are out of range (#8269) Brian Kelley 2025-02-20 01:50:40 -05:00
• f37ce60b7d export the targets with a python dependency to a different config file (#7914) Riccardo Vianello 2025-02-19 05:53:30 +01:00
• 3dcb6bebd0 Initial Rascal results sort the wrong way round on number of atoms and bonds. (#8258) David Cosgrove 2025-02-15 14:34:16 +00:00
• 71ec30ad55 MolDraw2D: add separate colors for atom and bond annotations (#8249) Greg Landrum 2025-02-15 08:28:00 +01:00
• d5209dc745 Rascal left some high atomic numbers in the output SMARTS (#8247) David Cosgrove 2025-02-14 15:15:11 +00:00
• e078d1ebc5 revert default to JavaScript-based exceptions (#8270) Paolo Tosco 2025-02-14 13:16:05 +01:00
• d2e2ec092b When ignoring tetrahedral chirality for inchi, case on degree, not valence (#8266) Yakov Pechersky 2025-02-13 13:14:57 -05:00
• d7ae07ac8c Rascal: Add option to specify minimum clique size directly. (#8248) David Cosgrove 2025-02-13 16:05:23 +00:00
• 497c32a147 Fixes Github #7901 (#8264) Greg Landrum 2025-02-13 12:46:56 +01:00
• c4ca101094 Fixes #8256 (#8257) Ricardo Rodriguez 2025-02-12 09:34:28 -05:00
• 04e05daa0a Fixes #8250 (#8254) Greg Landrum 2025-02-10 16:04:26 +01:00
• 492e150997 Implements #8222 adds react_idx (index of reactant) to product atoms (#8231) Brian Kelley 2025-02-06 11:07:55 -05:00
• a73ae0a1ff Use GetUniqueCombinations_new instead of GetUniqueCombinations (#8214) Jeremy Monat 2025-02-05 23:21:33 -05:00
• 97ee7be368 Option to put padding round elements of reaction. (#8216) David Cosgrove 2025-01-31 04:50:03 +00:00
• 144c1f29f1 bump to InChI 1.07.3 (#8300) Greg Landrum 2025-02-26 15:23:19 +01:00
• 12929849f5 Make MaeWriter to throw on errors. (#8297) Ricardo Rodriguez 2025-02-25 10:59:40 -05:00
• aa22040195 Fix memory leaks (#8298) Gareth Jones 2025-02-25 08:58:19 -07:00
• 81cc5bc704 Option for standard atom colours with highlighting (#8294) David Cosgrove 2025-02-24 16:46:24 +00:00
• 2dbf83898d trimethylcyclohexane chirality error (#8272) tadhurst-cdd 2025-02-24 10:41:54 -06:00
• 55dc5c73e3 fix inchi conversion leak 1 (#8291) Ricardo Rodriguez 2025-02-24 11:14:38 -05:00
• cfffa8db4d try adding a CI job to build the minimallib docker image (#8290) Greg Landrum 2025-02-21 09:44:31 +01:00
• b90b937c9f Fix buffer size in pickersCLI.cpp (#8282) Andrey Alekseenko 2025-02-21 06:04:15 +01:00
• 718b0b9000 Expose basinThresh to the python layer (#8283) Niels Maeder 2025-02-20 10:12:17 +01:00
• 2a57debe75 Throw error when V2000 coords are out of range (#8269) Brian Kelley 2025-02-20 01:50:40 -05:00
• 1a67fefcc6 mem fixes (#8276) Ricardo Rodriguez 2025-02-19 23:59:30 -05:00
• ed4a44280a Tweak mol fragmenter (#8277) David Cosgrove 2025-02-20 04:56:01 +00:00
• 560d5ad604 export the targets with a python dependency to a different config file (#7914) Riccardo Vianello 2025-02-19 05:53:30 +01:00
• 4eb1ea9985 Initial Rascal results sort the wrong way round on number of atoms and bonds. (#8258) David Cosgrove 2025-02-15 14:34:16 +00:00
• 7311390005 MolDraw2D: add separate colors for atom and bond annotations (#8249) Greg Landrum 2025-02-15 08:28:00 +01:00
• b0083ccfda Rascal left some high atomic numbers in the output SMARTS (#8247) David Cosgrove 2025-02-14 15:15:11 +00:00
• 932208d46a revert default to JavaScript-based exceptions (#8270) Paolo Tosco 2025-02-14 13:16:05 +01:00
• b9f7d4787b When ignoring tetrahedral chirality for inchi, case on degree, not valence (#8266) Yakov Pechersky 2025-02-13 13:14:57 -05:00
• 343b0698ca Rascal: Add option to specify minimum clique size directly. (#8248) David Cosgrove 2025-02-13 16:05:23 +00:00
• 1891a26fe3 Fixes Github #7901 (#8264) Greg Landrum 2025-02-13 12:46:56 +01:00
• cdeeb2c270 Restore functionality of the MinimalLib Dockerfile Paolo Tosco 2025-02-13 08:34:06 +01:00
• 5596179c95 Fixes #8256 (#8257) Ricardo Rodriguez 2025-02-12 09:34:28 -05:00
• c7169eb17c Fixes #8250 (#8254) Greg Landrum 2025-02-10 16:04:26 +01:00
• a7deb6fb8d Implements #8222 adds react_idx (index of reactant) to product atoms (#8231) Brian Kelley 2025-02-06 11:07:55 -05:00
• 103b22dd4b Use GetUniqueCombinations_new instead of GetUniqueCombinations (#8214) Jeremy Monat 2025-02-05 23:21:33 -05:00
• 7ea9d81a11 fix a bad merge Release_2024_09_5 greg landrum 2025-01-31 13:55:45 +01:00
• bcc2934885 prep for release greg landrum 2025-01-31 06:23:20 +01:00
• 249ff92e96 Option to put padding round elements of reaction. (#8216) David Cosgrove 2025-01-31 04:50:03 +00:00
• 8691c58055 Fixes #5134 (#5136) Greg Landrum 2025-01-30 16:10:57 +01:00
• 1ef3c4bbc6 Optimisation of fingerprint Synthon Search (#8223) David Cosgrove 2025-01-30 03:59:19 +00:00
• b0a1d6fe50 DistViolationContribs optimization (#8208) EvaSnow 2025-01-29 19:58:53 -08:00