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Release_2024_09
rdkit/Code/GraphMol/test_data/CDXML
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Brian Kelley b1b7fb1892 Fixes #7501 dative bonds in cdxml (#7757) 
* Fix datative bonds in CDXML

* Finalize test

* Don't sanitize, use normal smiles
2024-08-28 05:59:43 +02:00
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anybond.cdxml
Allow any bond (smiles ~) recognition in CDXML (#7363)
2024-04-29 16:20:23 +02:00
aromatic.cdxml
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atrop1.cdxml
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
bad-bondorder2.cdxml
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bad-bondorder.cdxml
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bad-cdxml.cdxml
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bad-coords.cdxml
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bad-id.cdxml
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beta-cypermethrin-or-abs.cdxml
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beta-cypermethrin-or-as.cdxml
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beta-cypermethrin.cdxml
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chemdraw_template1.cdxml
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chemdraw_template2.cdxml
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chemdraw_template3.cdxml
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chemdraw_template4.cdxml
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chemdraw_template5.cdxml
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chemdraw_template6.cdxml
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chemdraw_template7.cdxml
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chemdraw_template8.cdxml
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chemdraw_template9.cdxml
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chirality1.cdxml
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cistrans1.cdxml
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deuterium-atom.cdxml
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deuterium.cdxml
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element-list.cdxml
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explicit-hydrogens.cdxml
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floating-protecting-group.cdxml
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fusion-chiral.cdxml
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github7467-grouped-fragments.cdxml
Allow fragments to be grouped in cdxml (#7529)
2024-06-23 07:02:19 +02:00
github7467-ungrouped-fragments.cdxml
Allow fragments to be grouped in cdxml (#7529)
2024-06-23 07:02:19 +02:00
github7501-dative.cdxml
Fixes #7501 dative bonds in cdxml (#7757)
2024-08-28 05:59:43 +02:00
malformed.cdxml
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protecting-groups2.cdxml
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protecting-groups.cdxml
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query-atoms.cdxml
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reaction-with-boc.cdxml
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reaction-with-grouped-templates.cdxml
Allow fragments to be grouped in cdxml (#7529)
2024-06-23 07:02:19 +02:00
ring-stereo1.cdxml
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rxn1.cdxml
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rxn2.cdxml
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sgroups_and_remove_atoms_4.cdxml
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sgroups_and_remove_atoms_5.cdxml
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sgroups_and_remove_atoms_6.cdxml
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sgroups-and-marvin-metal.cdxml
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stereo1.cdxml
Fix a couple CDXML issues (#6463)
2023-06-15 05:05:33 +02:00
stereo2.cdxml
Fix a couple CDXML issues (#6463)
2023-06-15 05:05:33 +02:00
stereo3.cdxml
Fix a couple CDXML issues (#6463)
2023-06-15 05:05:33 +02:00
stereo4.cdxml
Fix a couple CDXML issues (#6463)
2023-06-15 05:05:33 +02:00
stereo5.cdxml
Fix a couple CDXML issues (#6463)
2023-06-15 05:05:33 +02:00
stereo6.cdxml
Fix a couple CDXML issues (#6463)
2023-06-15 05:05:33 +02:00
stereo.cdxml
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wavy-single.cdxml
Add wavy stereo bond support to cdxml (#5755)
2022-11-17 04:58:46 +01:00
wavy.cdxml
Add wavy stereo bond support to cdxml (#5755)
2022-11-17 04:58:46 +01:00