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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

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Release_test_for_zenodo

inactive/premodern_master

Mono Color

• b0a1d6fe50 DistViolationContribs optimization (#8208) EvaSnow 2025-01-29 19:58:53 -08:00
• dbaa50f240 Rascal bond label error (#8199) David Cosgrove 2025-01-29 14:55:43 +00:00
• 39e0afdb2f Fix typo in documentation (#8220) Niels Maeder 2025-01-28 14:28:52 +01:00
• dbd6ee59da Fix reaction panel bug. (#8217) David Cosgrove 2025-01-28 13:06:59 +00:00
• 1db4f6e4e1 Trim results after singleLargestFrag = true applied. (#8202) David Cosgrove 2025-01-28 13:04:16 +00:00
• 84a9d4a93f Vulnerability fixes (#8116) thomp-j 2025-01-27 11:10:20 -05:00
• 9eb6ba428b Add option to omit brackets when drawing query atoms. (#8212) David Cosgrove 2025-01-27 15:59:29 +00:00
• d45395848f Fix bond join smoothing in images of reaction products (#8210) David Cosgrove 2025-01-27 11:44:50 +00:00
• 6c77e3940a support Ctrl-C in conformer generation (#8197) Greg Landrum 2025-01-26 22:03:13 +01:00
• 6f60a99468 remove no-op macros and dead code (pt 4) (#8037) Hussein Faara 2025-01-25 22:49:50 -08:00
• 48c3c818da Reaction rendered badly with small canvas size (#8211) David Cosgrove 2025-01-26 06:35:50 +00:00
• 1bce2e225c improve handling of esters, amides, etc. in the v2 tautomer hash (#8173) Greg Landrum 2025-01-24 16:11:38 +01:00
• 4a06011561 Update KNIME section in GettingStartedWithContributing (#8174) knalice 2025-01-24 12:41:39 +01:00
• 21b79c13e2 Simple fix to allow aromatic CIS/TRANS SMARTS to match molecules (#8192) Brian Kelley 2025-01-23 13:49:25 -05:00
• 3e04457d4e issue 7650 - update GetMolLayers return typehint (#8189) mattwedge-elixir 2025-01-23 05:08:28 +00:00
• 1ddf5846d7 Move creation of 2D coords to before markUnspecifiedStereoAsUnknown. (#8179) David Cosgrove 2025-01-23 05:03:20 +00:00
• 6a2e54e529 Making SynthonSearch respond to Ctrl-C (#8153) David Cosgrove 2025-01-22 10:43:51 +00:00
• ecb0c31ba3 Optimisations to fingerprint search of Synthon Space (#8152) David Cosgrove 2025-01-22 04:44:56 +00:00
• 8e9e1d9574 some optimizations of triangle smoothing (#8190) Greg Landrum 2025-01-21 20:33:35 +01:00
• 167daac298 Update InChi links (#8187) Rubén Chaves 2025-01-20 17:20:49 +01:00
• a0c25bec33 bump the inchi version to 1.07.2 (#8176) Greg Landrum 2025-01-17 19:33:26 +01:00
• 1dd96a022d fix problems with template matching (#7975) Nic Zonta 2025-01-17 06:42:28 +01:00
• 9f1c93ddd5 some cmake cleanups (#8171) Greg Landrum 2025-01-15 16:19:48 +01:00
• b4f3330915 add highlight to _repr_html with simplified solution (#8166) Anton Siomchen 2025-01-15 08:51:09 +01:00
• d38a5a205a Fixes #8162 (#8164) Greg Landrum 2025-01-14 15:58:34 +01:00
• a9c6145a2d Conformer embedding timeout (#8110) Nikitas Rontsis 2025-01-13 11:08:25 +02:00
• 2349866ed6 Fixes #6679 (#8163) Greg Landrum 2025-01-12 20:02:33 +01:00
• 701395b9da remove no-op macros and dead code (pt 2) (#8035) Hussein Faara 2025-01-11 05:10:00 -08:00
• 2090717371 fix SetPositions when using strided numpy array (#8150) Richard Gowers 2025-01-09 06:17:08 +00:00
• 977cc9ac11 fix: apply modernize-use-nullptr (#8134) Eisuke Kawashima 2025-01-09 15:56:10 +09:00
• 7eb5b422f9 Fix leaks in MIF wrappers (#8143) Ricardo Rodriguez 2025-01-09 01:30:20 -05:00
• 2a5dd00288 fix (#8144) Ricardo Rodriguez 2025-01-09 01:52:46 -05:00
• 04b008e0aa efgs code (#8145) bbu-imdea 2025-01-09 07:26:53 +01:00
• cb13d42e27 Expand on Explicit Valence Error - Partial Sanitization recipe (#8131) Jeremy Monat 2025-01-09 01:21:47 -05:00
• b475bc62a5 relax two tolerances for ARM64 builds (#8148) tadhurst-cdd 2025-01-09 00:19:36 -06:00
• c4a9437382 Explain how to run doctests locally (#8135) Jeremy Monat 2025-01-04 01:13:14 -05:00
• df2a783c8b Fixes two out-of-bounds bugs in the InChI wrapper (#8126) Greg Landrum 2024-12-25 21:32:35 +01:00
• bcef6669fa Fix for removing bad stereo indications from Atropisomer parsing (#7984) tadhurst-cdd 2024-12-21 21:47:18 -06:00
• 5f3f80a681 GetAtomsMatchingQuery: Tell where to find query options for (#8132) Jeremy Monat 2024-12-21 00:35:43 -05:00
• bbb9c2d04e Bad radical values are now ignored for MRV generation (#8130) tadhurst-cdd 2024-12-21 06:55:26 -06:00
• 9a1125c91f SynthonSpace search timeout (#8070) David Cosgrove 2024-12-21 08:04:23 +00:00
• c36276a7c0 Optimisation of fingerprint Synthon Search (#8223) David Cosgrove 2025-01-30 03:59:19 +00:00
• 4f4effc2ba DistViolationContribs optimization (#8208) EvaSnow 2025-01-29 19:58:53 -08:00
• 1fba446e89 Rascal bond label error (#8199) David Cosgrove 2025-01-29 14:55:43 +00:00
• af6347963f Condense MMFF Contribs into single contrib per type. (#8175) Kevin Boyd 2025-01-28 21:18:09 -08:00
• fa048eacc5 Replace GetImplicitValence() and GetExplicitValence() with GetValence() (#7926) Greg Landrum 2025-01-28 21:09:03 +01:00
• 30b94efc50 Fix typo in documentation (#8220) Niels Maeder 2025-01-28 14:28:52 +01:00
• 0f3f7c39f8 Fix reaction panel bug. (#8217) David Cosgrove 2025-01-28 13:06:59 +00:00
• c23977aac3 Trim results after singleLargestFrag = true applied. (#8202) David Cosgrove 2025-01-28 13:04:16 +00:00
• 4efc9a362b Vulnerability fixes (#8116) thomp-j 2025-01-27 11:10:20 -05:00
• 79ec783cab Add option to omit brackets when drawing query atoms. (#8212) David Cosgrove 2025-01-27 15:59:29 +00:00
• 451e57f0ff Fix bond join smoothing in images of reaction products (#8210) David Cosgrove 2025-01-27 11:44:50 +00:00
• 2fe7573807 support Ctrl-C in conformer generation (#8197) Greg Landrum 2025-01-26 22:03:13 +01:00
• 44364fd982 remove no-op macros and dead code (pt 4) (#8037) Hussein Faara 2025-01-25 22:49:50 -08:00
• 78b11c8c12 Reaction rendered badly with small canvas size (#8211) David Cosgrove 2025-01-26 06:35:50 +00:00
• 68672864c6 improve handling of esters, amides, etc. in the v2 tautomer hash (#8173) Greg Landrum 2025-01-24 16:11:38 +01:00
• 80f27d7e09 Update KNIME section in GettingStartedWithContributing (#8174) knalice 2025-01-24 12:41:39 +01:00
• 9dc5470d89 Simple fix to allow aromatic CIS/TRANS SMARTS to match molecules (#8192) Brian Kelley 2025-01-23 13:49:25 -05:00
• 63fbef5ae0 issue 7650 - update GetMolLayers return typehint (#8189) mattwedge-elixir 2025-01-23 05:08:28 +00:00
• 4f224cee64 Move creation of 2D coords to before markUnspecifiedStereoAsUnknown. (#8179) David Cosgrove 2025-01-23 05:03:20 +00:00
• 59b4152974 Making SynthonSearch respond to Ctrl-C (#8153) David Cosgrove 2025-01-22 10:43:51 +00:00
• c2944e7050 Optimisations to fingerprint search of Synthon Space (#8152) David Cosgrove 2025-01-22 04:44:56 +00:00
• e7dd7b8a8a some optimizations of triangle smoothing (#8190) Greg Landrum 2025-01-21 20:33:35 +01:00
• cf8e7692fa Update InChi links (#8187) Rubén Chaves 2025-01-20 17:20:49 +01:00
• 4358693afa bump the inchi version to 1.07.2 (#8176) Greg Landrum 2025-01-17 19:33:26 +01:00
• 196dde4b04 fix problems with template matching (#7975) Nic Zonta 2025-01-17 06:42:28 +01:00
• 162fb9a7ec some cmake cleanups (#8171) Greg Landrum 2025-01-15 16:19:48 +01:00
• fb5f40d800 add highlight to _repr_html with simplified solution (#8166) Anton Siomchen 2025-01-15 08:51:09 +01:00
• 3035b67067 Fixes #8162 (#8164) Greg Landrum 2025-01-14 15:58:34 +01:00
• f20b83bc64 Conformer embedding timeout (#8110) Nikitas Rontsis 2025-01-13 11:08:25 +02:00
• b6fe7be27b Fixes #6679 (#8163) Greg Landrum 2025-01-12 20:02:33 +01:00
• 8411f4535e remove no-op macros and dead code (pt 2) (#8035) Hussein Faara 2025-01-11 05:10:00 -08:00
• 41a2a79fa8 fix: apply modernize-use-nullptr (#8134) Eisuke Kawashima 2025-01-09 15:56:10 +09:00
• b17b81def9 fix (#8144) Ricardo Rodriguez 2025-01-09 01:52:46 -05:00
• 847b0d19e0 Fix leaks in MIF wrappers (#8143) Ricardo Rodriguez 2025-01-09 01:30:20 -05:00
• 1185a4da2b efgs code (#8145) bbu-imdea 2025-01-09 07:26:53 +01:00
• 5362427d37 Expand on Explicit Valence Error - Partial Sanitization recipe (#8131) Jeremy Monat 2025-01-09 01:21:47 -05:00
• 7474d2b603 relax two tolerances for ARM64 builds (#8148) tadhurst-cdd 2025-01-09 00:19:36 -06:00
• 8dbe2728f5 fix SetPositions when using strided numpy array (#8150) Richard Gowers 2025-01-09 06:17:08 +00:00
• 498f57a4eb Explain how to run doctests locally (#8135) Jeremy Monat 2025-01-04 01:13:14 -05:00
• e6a45a8d17 Fixes two out-of-bounds bugs in the InChI wrapper (#8126) Greg Landrum 2024-12-25 21:32:35 +01:00
• bebd2ebbce Fix for removing bad stereo indications from Atropisomer parsing (#7984) tadhurst-cdd 2024-12-21 21:47:18 -06:00
• 454fe1c6f9 Bad radical values are now ignored for MRV generation (#8130) tadhurst-cdd 2024-12-21 06:55:26 -06:00
• b8effb8b25 SynthonSpace search timeout (#8070) David Cosgrove 2024-12-21 08:04:23 +00:00
• 9bac1975b4 GetAtomsMatchingQuery: Tell where to find query options for (#8132) Jeremy Monat 2024-12-21 00:35:43 -05:00
• 5584650151 tag release Release_2024_09_4 greg landrum 2024-12-20 09:56:08 +01:00
• 8334e3dfc5 Add section How to Build RDKit Documentation Locally (#8120) Jeremy Monat 2024-12-19 23:28:06 -05:00
• 385165ee7d bump the max runtime for the slower CI builds to 120 minutes (#8122) Greg Landrum 2024-12-19 10:15:05 +01:00
• 9fcaf3b271 Handle DOS files in SynthonSpaceSearch (#8075) David Cosgrove 2024-12-09 16:29:17 +00:00
• 83d47fc907 chore: update .gitignore (#8055) Eisuke Kawashima 2024-12-05 16:36:26 +09:00
• 11ee676efd - str_to_c() should initialize len to 0 even if memory allocation fails (#8112) Paolo Tosco 2024-12-19 06:04:00 +01:00
• 0dfc28f656 allow specified chiral features to SSS match unspecified features (#8115) Greg Landrum 2024-12-18 20:37:17 +01:00
• 5ab780d7d1 Add section How to Build RDKit Documentation Locally (#8120) Jeremy Monat 2024-12-19 23:28:06 -05:00
• c30b97d030 bump the max runtime for the slower CI builds to 120 minutes (#8122) Greg Landrum 2024-12-19 10:15:05 +01:00
• 25ca6194f3 bump the max runtime for the slower CI builds to 120 minutes (#8122) Greg Landrum 2024-12-19 10:15:05 +01:00
• 7ba2b3773c fix a cherry-pick inconsistency greg landrum 2024-12-19 10:13:18 +01:00
• f4d4a9fe19 normalizeDepiction() should always center coordinates on the coordinate centroid, irrespective of the canonicalize parameter (#8107) Paolo Tosco 2024-12-18 13:40:57 +01:00
• ba35526646 Use endian-aware read/write for length of string. (#8105) David Cosgrove 2024-12-18 04:14:11 +00:00
• ff1d6f8f8b SynthonSearch synth check (#8109) David Cosgrove 2024-12-18 04:12:07 +00:00
• 50ff4ff4c0 Handle DOS files in SynthonSpaceSearch (#8075) David Cosgrove 2024-12-09 16:29:17 +00:00