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rdkit/Code/GraphMol/test_data/CDXML
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Brian Kelley 2b99ee477c Allow fragments to be grouped in cdxml (#7529) 
* Allow fragments to be groups in CDXML

* Add support for grouped reactants

* run clang-format

* Change github issue to 7528

* Add documents to the code

* response to review, check grouped reactants in cdxml against rxn file

* Remove unused code

* Add missing file

---------

Co-authored-by: Brian Kelley <bkelley@relaytx.com>
2024-06-23 07:02:19 +02:00
..
anybond.cdxml
Allow any bond (smiles ~) recognition in CDXML (#7363)
2024-04-29 16:20:23 +02:00
aromatic.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
atrop1.cdxml
atropisomer handling added (#6903)
2023-12-22 04:58:18 +01:00
bad-bondorder2.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
bad-bondorder.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
bad-cdxml.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
bad-coords.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
bad-id.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
beta-cypermethrin-or-abs.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
beta-cypermethrin-or-as.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
beta-cypermethrin.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
chemdraw_template1.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
chemdraw_template2.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
chemdraw_template3.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
chemdraw_template4.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
chemdraw_template5.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
chemdraw_template6.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
chemdraw_template7.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
chemdraw_template8.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
chemdraw_template9.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
chirality1.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
cistrans1.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
deuterium-atom.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
deuterium.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
element-list.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
explicit-hydrogens.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
floating-protecting-group.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
fusion-chiral.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
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
malformed.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
protecting-groups2.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
protecting-groups.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
query-atoms.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
reaction-with-boc.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
reaction-with-grouped-templates.cdxml
Allow fragments to be grouped in cdxml (#7529)
2024-06-23 07:02:19 +02:00
ring-stereo1.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
rxn1.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
rxn2.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
sgroups_and_remove_atoms_4.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
sgroups_and_remove_atoms_5.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
sgroups_and_remove_atoms_6.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
sgroups-and-marvin-metal.cdxml
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
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
cdxml parser (#5273)
2022-09-28 05:49:27 +02:00
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