mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
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>
151 lines
4.4 KiB
Plaintext
151 lines
4.4 KiB
Plaintext
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RDKit 3D
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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 66 72 0 0 0
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M V30 BEGIN ATOM
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M V30 1 Cl 4.862293 -0.043307 -1891.152838 0
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M V30 2 O -6.580560 -0.823947 -1896.601265 0
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M V30 3 N -4.657893 -0.660053 -1895.131265 0
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M V30 4 N 1.096667 -0.276453 -1894.019105 0
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M V30 5 N 1.830453 -1.273067 -1894.709585 0
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M V30 6 N 6.044827 4.176107 -1895.470998 0
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M V30 7 N 5.040187 3.958453 -1896.446518 0
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M V30 8 N 7.521547 -3.995787 -1896.834225 0
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M V30 9 N 7.914480 -4.823653 -1895.753798 0
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M V30 10 C -2.558827 -0.506613 -1894.796572 0
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M V30 11 C -1.388800 -1.569867 -1894.605798 0
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M V30 12 C -1.531600 0.694213 -1894.601318 0
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M V30 13 C -0.558320 -0.382667 -1893.811718 0
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M V30 14 C -3.459867 -0.562427 -1896.094091 0
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M V30 15 C -3.823867 -0.588933 -1893.839905 0
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M V30 16 C -6.064800 -0.778213 -1895.413878 0
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M V30 17 C 1.906800 0.806027 -1893.527798 0
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M V30 18 C 3.264987 0.495787 -1893.924652 0
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M V30 19 C 3.154293 -0.795760 -1894.648358 0
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M V30 20 C -6.986000 -0.851947 -1894.163772 0
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M V30 21 C 1.310027 2.011147 -1892.740625 0
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M V30 22 C 4.458160 1.371067 -1893.617212 0
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M V30 23 C 4.281760 -1.591333 -1895.285638 0
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M V30 24 C -8.376480 -0.968613 -1894.349692 0
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M V30 25 C 4.819547 2.417707 -1894.601692 0
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M V30 26 C 5.277067 1.239280 -1892.394918 0
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M V30 27 C 4.997627 -2.605493 -1894.485398 0
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M V30 28 C 4.645200 -1.340267 -1896.690305 0
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M V30 29 C 5.971093 3.286267 -1894.336625 0
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M V30 30 C 6.428240 2.125760 -1892.155425 0
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M V30 31 C 6.093360 -3.368960 -1895.126785 0
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M V30 32 C 4.297067 2.887920 -1895.913958 0
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M V30 33 C 5.733653 -2.091787 -1897.343638 0
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M V30 34 C 6.801200 3.172400 -1893.125532 0
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M V30 35 C 6.433467 -3.098293 -1896.527158 0
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M V30 36 C 7.312480 1.996213 -1890.853612 0
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M V30 37 C 7.043120 -4.439680 -1894.716865 0
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M V30 38 C 8.250107 -4.119547 -1898.167025 0
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M V30 39 H -0.899733 -1.910533 -1895.596625 0
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M V30 40 H -1.630907 -2.504507 -1893.975052 0
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M V30 41 H -1.891493 1.588347 -1893.968145 0
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M V30 42 H -1.075200 1.096293 -1895.584678 0
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M V30 43 H -0.769253 -0.413280 -1892.670812 0
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M V30 44 H -3.344880 -1.497253 -1896.758811 0
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M V30 45 H -3.486373 0.391627 -1896.740891 0
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M V30 46 H -4.051787 0.350373 -1893.211025 0
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M V30 47 H -3.914960 -1.538880 -1893.192918 0
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M V30 48 H -6.544160 -0.812187 -1893.111345 0
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M V30 49 H 0.678720 2.679040 -1893.439132 0
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M V30 50 H 2.135467 2.673813 -1892.279932 0
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M V30 51 H 0.640080 1.651440 -1891.872065 0
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M V30 52 H -9.067520 -1.024053 -1893.438572 0
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M V30 53 H -8.872267 -1.012667 -1895.378972 0
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M V30 54 H 4.717813 -2.806907 -1893.392465 0
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M V30 55 H 4.082960 -0.549920 -1897.304065 0
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M V30 56 H 3.405547 2.495920 -1896.506438 0
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M V30 57 H 6.014400 -1.895227 -1898.434518 0
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M V30 58 H 7.691787 3.870720 -1892.957718 0
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M V30 59 H 6.754533 4.954693 -1895.643852 0
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M V30 60 H 6.674267 2.177280 -1889.908332 0
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M V30 61 H 8.169093 2.772187 -1890.835878 0
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M V30 62 H 7.802667 0.952187 -1890.796865 0
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M V30 63 H 7.135147 -4.954693 -1893.704198 0
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M V30 64 H 8.730027 -3.101280 -1898.414358 0
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M V30 65 H 7.482720 -4.415973 -1898.974358 0
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M V30 66 H 9.067520 -4.928747 -1898.088065 0
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 1 1 26
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M V30 2 2 2 16
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M V30 3 1 3 14
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M V30 4 1 3 15
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M V30 5 1 3 16
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M V30 6 1 4 5
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M V30 7 1 4 13
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M V30 8 1 4 17
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M V30 9 2 5 19
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M V30 10 1 6 7
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M V30 11 1 6 29
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M V30 12 1 6 59
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M V30 13 2 7 32
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M V30 14 1 8 9
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M V30 15 1 8 35
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M V30 16 1 8 38
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M V30 17 2 9 37
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M V30 18 1 10 11
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M V30 19 1 10 12
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M V30 20 1 10 14
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M V30 21 1 10 15
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M V30 22 1 11 13
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M V30 23 1 11 39
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M V30 24 1 11 40
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M V30 25 1 12 13
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M V30 26 1 12 41
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M V30 27 1 12 42
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M V30 28 1 13 43
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M V30 29 1 14 44
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M V30 30 1 14 45
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M V30 31 1 15 46
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M V30 32 1 15 47
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M V30 33 1 16 20
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M V30 34 2 17 18
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M V30 35 1 17 21
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M V30 36 1 18 19
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M V30 37 1 18 22
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M V30 38 1 19 23
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M V30 39 2 20 24
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M V30 40 1 20 48
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M V30 41 1 21 49
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M V30 42 1 21 50
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M V30 43 1 21 51
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M V30 44 2 22 25
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M V30 45 1 22 26 CFG=1
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M V30 46 1 23 27
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M V30 47 2 23 28
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M V30 48 1 24 52
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M V30 49 1 24 53
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M V30 50 1 25 29
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M V30 51 1 25 32
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M V30 52 2 26 30
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M V30 53 2 27 31
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M V30 54 1 27 54
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M V30 55 1 28 33
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M V30 56 1 28 55
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M V30 57 2 29 34
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M V30 58 1 30 34
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M V30 59 1 30 36
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M V30 60 1 31 35
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M V30 61 1 31 37
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M V30 62 1 32 56
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M V30 63 2 33 35
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M V30 64 1 33 57
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M V30 65 1 34 58
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M V30 66 1 36 60
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M V30 67 1 36 61
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M V30 68 1 36 62
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M V30 69 1 37 63
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M V30 70 1 38 64
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M V30 71 1 38 65
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M V30 72 1 38 66
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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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