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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

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Release_test_for_zenodo

inactive/premodern_master

Mono Color

• c8ce8418de Switch from using RapidJSON to Boost::JSON for MolInterchange (#8859) Greg Landrum 2025-11-11 11:54:44 +01:00
• 82e8f673b7 Fixes a bug with chirality perception of T-shaped centers in very large rings (#8930) Greg Landrum 2025-11-10 19:02:42 +01:00
• f000203f9b Fixes for nontetrahedral stereo parsing from SMILES/SMARTS (#8932) Greg Landrum 2025-11-09 05:31:12 +01:00
• 1b57199672 Incremental synthon search (#8855) Justin Gullingsrud 2025-11-07 22:27:16 -05:00
• 8800e1556b Do not reset the ringInfo information when adding bonds to RWMol (#8934) Greg Landrum 2025-11-07 14:41:01 +01:00
• d4f829fd8e Allow using generators for similarity maps (#8912) Greg Landrum 2025-11-06 19:12:29 +01:00
• ccdcf4e890 Allow abbreviations without XBonds (#8933) Greg Landrum 2025-11-06 16:33:25 +01:00
• 10465683d8 added new attributes for scsr template as per BIOVIA doc 2023 (#8911) tadhurst-cdd 2025-11-06 05:24:45 -06:00
• ed257d19c6 Update installation instructions for building RDKit from source for macOS (#8928) Phong Lam 2025-11-06 08:08:36 +01:00
• f0779cae3e ignore whitespace in patch (#8927) Ricardo Rodriguez 2025-11-04 10:04:39 -05:00
• d1319ac2ec Implements #8873 (#8904) Ricardo Rodriguez 2025-11-04 10:10:56 -05:00
• 5ed46eeb3b add conditional logic for GETAWAY test (#8923) Anton Siomchen 2025-11-04 16:05:56 +01:00
• 1b94273ba9 [CONTRIB]: Freewilson now keeps the coordinates passed in (#8868) Brian Kelley 2025-11-01 01:28:52 -04:00
• 037b2b227c Extra explanation of getPosition() and getReagents(). (#8909) David Cosgrove 2025-11-01 05:18:08 +00:00
• f2b887bee4 Use adjustQueryProperties logic when dealing with dummy atoms in cxsmiles (#8907) Brian Kelley 2025-11-01 00:38:17 -04:00
• 2adf5211e6 add more benchmarking (#8878) Andrew Dirksen 2025-11-27 05:25:57 -08:00
• aa7e6493b5 stop ignoring confId in CalcMolDescriptors3D() (#8967) Greg Landrum 2025-11-27 13:11:11 +01:00
• 48e563e515 Valence error in scsr temlates for nitro and metal complexes (#8969) tadhurst-cdd 2025-11-27 06:10:01 -06:00
• f2e0e5c440 count stereo features (#8963) Ricardo Rodriguez 2025-11-23 01:15:30 -05:00
• 3320d7b454 Modern stereo: fix stereo inversion in rings (#8957) Rachel Walker 2025-11-20 22:50:16 -08:00
• 79b595de20 Add test to watch the state of canonicalization problems reported in #8775 (#8958) Ricardo Rodriguez 2025-11-20 13:21:06 -05:00
• 8f3769a403 Feat/flat matrix utils (#8955) Niels Maeder 2025-11-20 15:10:25 +01:00
• 2c3010d5ce Add function to compute shape scores without overlay. (#8950) David Cosgrove 2025-11-19 16:02:38 +00:00
• bea9b11a34 Python Bond Inversion (#8951) paconius 2025-11-18 23:54:04 -05:00
• b2f1eae1c3 Do not add a __computedProps property to molecules when initializing them (#8931) Greg Landrum 2025-11-19 01:09:36 +01:00
• 5755fddb9e Fix for issue with deprecated boost functions for MacOS build from source (#8929) Rachael Pirie 2025-11-18 16:15:28 +00:00
• 20aeb386e7 Valence error when parsing SCSR (#8948) tadhurst-cdd 2025-11-18 10:09:04 -06:00
• 1bd29449dc remove rapidjson patch file (#8953) Greg Landrum 2025-11-18 17:02:53 +01:00
• 323f7970e6 yaehmop version bump (#8952) Greg Landrum 2025-11-18 17:02:04 +01:00
• 40fe7ef681 Better solid triangles (#8943) David Cosgrove 2025-11-18 08:47:24 +00:00
• f71b8e2148 Fixes #8945 (#8946) Greg Landrum 2025-11-13 15:18:03 +01:00
• 55f4f14e11 Fixed Typo in Getting Started Docs (#8947) PatrickPenner 2025-11-13 05:21:48 +00:00
• 37a874acd9 Make incremental search callback take ownership of mols (#8940) Justin Gullingsrud 2025-11-11 11:10:29 -05:00
• c41513e578 Return original molecule from StereoisomerEnumerator when no unspecified stereocenters are available (#8924) Phong Lam 2025-11-11 17:05:30 +01:00
• 3802eaaac9 Fix potential iterator invalidation (#8944) Max Rietmann 2025-11-11 17:03:05 +01:00
• 45681a1c04 Switch from using RapidJSON to Boost::JSON for MolInterchange (#8859) Greg Landrum 2025-11-11 11:54:44 +01:00
• 60940f5e53 Fixes a bug with chirality perception of T-shaped centers in very large rings (#8930) Greg Landrum 2025-11-10 19:02:42 +01:00
• 1a43f1cbef Fixes for nontetrahedral stereo parsing from SMILES/SMARTS (#8932) Greg Landrum 2025-11-09 05:31:12 +01:00
• bda9ffbeec Incremental synthon search (#8855) Justin Gullingsrud 2025-11-07 22:27:16 -05:00
• adf72c984f Do not reset the ringInfo information when adding bonds to RWMol (#8934) Greg Landrum 2025-11-07 14:41:01 +01:00
• 732a63356a Change extern types to static consts (#8765) Chris Von Bargen 2025-11-06 23:15:22 -05:00
• 9a4cca3967 Allow using generators for similarity maps (#8912) Greg Landrum 2025-11-06 19:12:29 +01:00
• a1cc87a8ef Change message to indicate removeHs might be the culprit github8918 Brian Kelley 2025-11-06 11:24:57 -05:00
• 84bef7a66e Allow abbreviations without XBonds (#8933) Greg Landrum 2025-11-06 16:33:25 +01:00
• c948297d98 added new attributes for scsr template as per BIOVIA doc 2023 (#8911) tadhurst-cdd 2025-11-06 05:24:45 -06:00
• 304ec7e19f Update installation instructions for building RDKit from source for macOS (#8928) Phong Lam 2025-11-06 08:08:36 +01:00
• 1451ef1cec Simpify to one sequences not equal error Brian Kelley 2025-11-05 08:03:17 -05:00
• 9a4b3e2fc6 Implements #8873 (#8904) Ricardo Rodriguez 2025-11-04 10:10:56 -05:00
• d3756fc9a2 add conditional logic for GETAWAY test (#8923) Anton Siomchen 2025-11-04 16:05:56 +01:00
• c354ff11dc ignore whitespace in patch (#8927) Ricardo Rodriguez 2025-11-04 10:04:39 -05:00
• cddb031a1e Fixes #8918 Brian Kelley 2025-11-02 12:43:19 -05:00
• c756aff4f9 [CONTRIB]: Freewilson now keeps the coordinates passed in (#8868) Brian Kelley 2025-11-01 01:28:52 -04:00
• b9b6078137 Extra explanation of getPosition() and getReagents(). (#8909) David Cosgrove 2025-11-01 05:18:08 +00:00
• c4678568a9 Use adjustQueryProperties logic when dealing with dummy atoms in cxsmiles (#8907) Brian Kelley 2025-11-01 00:38:17 -04:00
• 0d5e508fbd tag patch release Release_2025_09_2 greg landrum 2025-10-31 14:23:28 +01:00
• 53203079c1 Allow Multiple Core Hits in the Same Molecule in RGroupDecomposition (#8813) David Cosgrove 2025-10-29 20:50:19 +00:00
• e6f37dc498 Change docs in Python EmbedMultipleConfs. (#8900) David Cosgrove 2025-10-28 01:09:14 +00:00
• 05f2b18e7f Partial fix to a problem with implicit Hs being written to SMARTS (#8893) Greg Landrum 2025-10-24 07:50:06 +02:00
• 8e8513e2f1 Fixes #8890 (#8891) Greg Landrum 2025-10-23 14:52:27 +02:00
• 47ea817e1a remove (#8872) Ricardo Rodriguez 2025-10-23 05:21:36 -04:00
• 53d73720c3 make Point2D and Point3D constexpr (#8882) Greg Landrum 2025-10-23 10:57:33 +02:00
• b5378fc2e1 Fixes #8877 (#8886) Greg Landrum 2025-10-22 13:59:35 +02:00
• d45f35b1a8 set up performance benchmarks (#8865) Andrew Dirksen 2025-10-17 23:07:49 -07:00
• eac676c625 Fixes #8726 (#8874) Ricardo Rodriguez 2025-10-17 10:51:22 -04:00
• 3b60c7f3ae Fixes #8776 (#8875) Greg Landrum 2025-10-17 05:52:27 +02:00
• 21166c89d8 update .gitignore (#8871) Andrew Dirksen 2025-10-15 19:59:04 -07:00
• e5f4766324 address #8840 by implementing dpi parameter in PandasTools.SaveXlsxFromFrame() (#8841) Paolo Tosco 2025-10-15 13:02:04 +02:00
• 09407b137e A fix and some refactoring for substructure highlighting in notebooks (#8851) Greg Landrum 2025-10-11 20:36:20 +02:00
• 2ed6df962e allow default radii in the DCLV calculation (#8836) Greg Landrum 2025-10-11 20:35:20 +02:00
• f1c464c6c8 use bond labels in the ranking in MolFragmentToSmiles (#8861) Greg Landrum 2025-10-10 14:58:45 +02:00
• 05837b28e7 Add extra info about return value. (#8860) David Cosgrove 2025-10-10 13:58:20 +01:00
• 0a5d7f7993 Use properties in the MolDrawOptions python wrappers to make setting/getting colours easier (#8857) Greg Landrum 2025-10-09 14:14:19 +02:00
• f4560f130d Install expat lib in static builds (#8832) Ricardo Rodriguez 2025-10-09 05:25:11 +02:00
• cf64184339 Merge simple AND queries onto atoms. (#8830) Ricardo Rodriguez 2025-10-09 04:38:42 +02:00
• cd42cf18ea Fix a couple issues related to atom list handling in V3000 mol blocks (#8824) Greg Landrum 2025-10-09 05:26:01 +02:00
• 16c1637b67 Allow labeled atoms to have working queries (#8849) Brian Kelley 2025-10-08 22:46:20 -04:00
• d663b0f7ee same docs for same behaviour (#8854) Niels Maeder 2025-10-09 04:44:58 +02:00
• e3f2e4651e Refactor iostreams includes (#8846) Ricardo Rodriguez 2025-10-08 16:08:01 +02:00
• bf6f924bf9 Add safeSetattr to more params / options objects (#8842) Niels Maeder 2025-10-08 16:15:20 +02:00
• 1afb51748d add Reaction From Smiles python wrapper (#8843) Rachael Pirie 2025-10-08 15:13:06 +01:00
• c63ddaffa2 Minor refactor of the python wrappers (#8847) Ricardo Rodriguez 2025-10-05 09:42:31 +02:00
• 5d162eaf1f new release prep (#8848) Greg Landrum 2025-10-05 09:23:33 +02:00
• 946ee8d6f9 run clang-tidy and clang-format on the chemdraw files (#8837) Greg Landrum 2025-10-03 17:21:56 +02:00
• c63870ba64 link expat to ChemDraw_static (#8839) Ricardo Rodriguez 2025-10-03 17:12:49 +02:00
• ebccc05bc9 fix #8749 (#8835) Paolo Tosco 2025-10-02 05:58:04 +02:00
• 1f9d85e035 - fix #8481 (#8808) Paolo Tosco 2025-09-29 17:33:02 +02:00
• d197a2b336 ScsrHbondMrvError (#8646) tadhurst-cdd 2025-09-29 10:30:50 -05:00
• a5347e725e Allow Multiple Core Hits in the Same Molecule in RGroupDecomposition (#8813) David Cosgrove 2025-10-29 20:50:19 +00:00
• dad4d39803 Change docs in Python EmbedMultipleConfs. (#8900) David Cosgrove 2025-10-28 01:09:14 +00:00
• 0ee90279b5 Partial fix to a problem with implicit Hs being written to SMARTS (#8893) Greg Landrum 2025-10-24 07:50:06 +02:00
• 8844c55572 Fixes #8890 (#8891) Greg Landrum 2025-10-23 14:52:27 +02:00
• e4c8ed7765 remove (#8872) Ricardo Rodriguez 2025-10-23 05:21:36 -04:00
• e625bdb95c make Point2D and Point3D constexpr (#8882) Greg Landrum 2025-10-23 10:57:33 +02:00
• 20907d3ba9 Fixes #8877 (#8886) Greg Landrum 2025-10-22 13:59:35 +02:00
• 1ea159ce65 set up performance benchmarks (#8865) Andrew Dirksen 2025-10-17 23:07:49 -07:00
• d9850596aa Fixes #8726 (#8874) Ricardo Rodriguez 2025-10-17 10:51:22 -04:00
• 93d0f8bb74 Fixes #8776 (#8875) Greg Landrum 2025-10-17 05:52:27 +02:00
• 07e53b4fcd update .gitignore (#8871) Andrew Dirksen 2025-10-15 19:59:04 -07:00
• 2400a54a65 address #8840 by implementing dpi parameter in PandasTools.SaveXlsxFromFrame() (#8841) Paolo Tosco 2025-10-15 13:02:04 +02:00
• af4e8cf01f propagate string_view (#8858) Ricardo Rodriguez 2025-10-14 19:15:37 +02:00