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https://github.com/rdkit/rdkit.git
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0986d22c58
* Make kekulization deterministic * Add tautomer order-independence regression (python) * Adjust tautomer tests for deterministic kekulization * Update graphmol wedged-bond kekulization checks * SmilesParse: update aromatic bond index expectations * SmilesParse: refresh cxsmilesTest expected files * Depictor: update testDepictor expected MolBlocks * Depictor: update depictorCatch expectations * Depictor Wrap: update expected MolBlock for pyDepictor * MarvinParse: update testMrvToMol expected outputs * FileParsers: refresh testAtropisomers expected outputs * FileParsers: update tests for deterministic kekulization * MolDraw2D: refresh brittle bond assertions * RascalMCES: update expected cluster size * MinimalLib: make cffi wedging check order-independent * documentation fix * MinimalLib: update Kekulé bond table in aligned-coords test * Hoist duplicated lambdas to TEST_CASE scope * Remove unused originalWedges variable * Remove redundant bounds check; clarify wedge-end preference * Pre-sort allAtms by wedge-end + rank * Use mol.atomNeighbors() for neighbor iteration * Check inAllAtms before linear-scanning done * Drop redundant optsV/wedgedOptsV sorts * Remove unused Canon.h include * Add canonical parameter to Kekulize; skip ranking during sanitization * Test canonical re-kekulization preserves stereo across atom orderings * MinimalLib: update Kekulé bond orders in invertedWedges * Change Kekulize canonical default to false, expose in Python wrappers * keep rank order, push_back * Revert "RascalMCES: update expected cluster size" This reverts commita81bb39495. * docstring change * expose new flag to python wrapper * document changes in ReleaseNotes.md * revert minimallib test changes again * canonical = true defaults * Revert "revert minimallib test changes again" This reverts commit039e1d84da. * Reapply "RascalMCES: update expected cluster size" This reverts commit7b83a7a3e8. --------- Co-authored-by: greg landrum <greg.landrum@gmail.com>
48 lines
1.2 KiB
Plaintext
48 lines
1.2 KiB
Plaintext
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RDKit 2D
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0 0 0 0 0 0 0 0 0 0999 V3000
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M V30 BEGIN CTAB
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M V30 COUNTS 17 18 0 0 0
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M V30 BEGIN ATOM
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M V30 1 C -14.187500 1.019167 0.000000 0
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M V30 2 C -15.521233 0.249167 0.000000 0
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M V30 3 C -15.521233 -1.291020 0.000000 0
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M V30 4 C -14.187500 -2.060833 0.000000 0
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M V30 5 C -12.853767 -1.291020 0.000000 0
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M V30 6 C -12.853767 0.249167 0.000000 0
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M V30 7 C -14.187500 2.559167 0.000000 0
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M V30 8 C -12.853767 3.329167 0.000000 0
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M V30 9 C -12.853767 4.869353 0.000000 0
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M V30 10 C -14.187500 5.639167 0.000000 0
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M V30 11 C -15.521233 4.869353 0.000000 0
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M V30 12 C -15.521233 3.329167 0.000000 0
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M V30 13 C -11.520094 2.559155 0.000000 0
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M V30 14 C -16.854906 2.559155 0.000000 0
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M V30 15 C -11.520094 1.019178 0.000000 0
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M V30 16 C -16.854906 1.019178 0.000000 0
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M V30 17 C -18.188592 0.249190 0.000000 0
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 2 1 2
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M V30 2 1 1 6 CFG=1
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M V30 3 1 2 3
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M V30 4 1 3 4
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M V30 5 1 4 5
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M V30 6 1 5 6
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M V30 7 1 1 7
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M V30 8 1 8 9
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M V30 9 2 9 10
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M V30 10 1 10 11
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M V30 11 2 11 12
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M V30 12 2 7 8
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M V30 13 1 7 12
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M V30 14 1 8 13
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M V30 15 1 12 14
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M V30 16 1 6 15
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M V30 17 1 2 16
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M V30 18 1 16 17
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M V30 END BOND
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M V30 END CTAB
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M END
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