forked from enviPath/enviPy
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This commit is contained in:
Tim Lorsbach
39
static/js/ketcher2/test/fixtures/issues/groups-2,8.mol
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static/js/ketcher2/test/fixtures/issues/groups-2,8.mol
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Git #501, #532 Warnings in 2 and 8 group | 57f6de4
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Ketcher 6221712482D 1 1.00000 0.00000 0
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18 15 0 0 0 999 V2000
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4.7750 -3.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5840 -4.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2750 -5.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2750 -5.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9660 -4.5371 0.0000 Ca 0 0 0 0 0 0 0 0 0 0 0 0
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9.5615 -4.1706 0.0000 Ar 0 0 0 0 0 0 0 0 0 0 0 0
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10.3450 -3.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.3174 -3.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.7512 -4.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.5615 -5.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.3181 -5.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3450 -5.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0150 -4.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2589 -5.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8096 -3.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3250 -3.7250 0.0000 Kr 0 0 0 0 0 0 0 0 0 0 0 0
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7.3000 -5.1000 0.0000 Xe 0 0 0 0 0 0 0 0 0 0 0 0
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7.3750 -6.4750 0.0000 Ba 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0
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2 3 2 0 0 0
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3 4 1 0 0 0
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4 5 2 0 0 0
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5 1 1 0 0 0
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11 12 1 0 0 0
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10 12 1 0 0 0
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6 10 1 0 0 0
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9 11 1 0 0 0
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8 9 1 0 0 0
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7 8 1 0 0 0
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6 7 1 0 0 0
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5 13 1 0 0 0
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5 14 1 0 0 0
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5 15 1 0 0 0
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M CHG 3 16 1 17 -1 18 1
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M END
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27
static/js/ketcher2/test/fixtures/issues/pseudoatoms.mol
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static/js/ketcher2/test/fixtures/issues/pseudoatoms.mol
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Git #436, #500 Pseudoatoms and aliases | c44660f + 4
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Ketcher 6221715112D 1 1.00000 0.00000 0
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9 9 0 0 0 999 V2000
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-1.8857 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6002 2.0625 0.0000 A 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6002 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8857 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1712 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1712 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3147 2.4750 0.0000 Psd 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4568 2.4750 0.0000 Pol 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8857 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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1 6 2 0 0 0 0
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2 3 2 0 0 0 0
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3 4 1 0 0 0 0
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4 5 2 0 0 0 0
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5 6 1 0 0 0 0
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2 7 1 0 0 0 0
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6 8 1 0 0 0 0
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4 9 1 0 0 0 0
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A 2
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'Pseudo'
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A 3
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Alias
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M END
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61
static/js/ketcher2/test/fixtures/issues/s-group-data.mol
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static/js/ketcher2/test/fixtures/issues/s-group-data.mol
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Git #512 - Error parse Data-S-Group | da23a7d, d669c6c
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Ketcher 6221712572D 1 1.00000 0.00000 0
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16 16 0 0 0 999 V2000
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0.9789 1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9491 3.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8411 1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1417 1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9491 3.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 3.5404 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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1.9363 3.5773 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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1.8577 0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1572 0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7199 0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0241 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5690 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4193 0.1072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.5535 1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2445 0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2148 1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
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1 3 2 0 0 0 0
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1 4 1 0 0 0 0
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2 5 1 0 0 0 0
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2 6 1 0 0 0 0
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2 7 1 0 0 0 0
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3 8 1 0 0 0 0
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4 9 2 0 0 0 0
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8 10 1 0 0 0 0
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8 11 2 0 0 0 0
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9 11 1 0 0 0 0
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10 12 1 0 0 0 0
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12 13 1 6 0 0 0
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12 14 1 0 0 0 0
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13 15 1 0 0 0 0
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15 16 1 0 0 0 0
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M STY 1 1 DAT
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M SLB 1 1 1
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M SAL 1 1 12
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M SDT 1 MDLBG_STEREO_KEY F
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M SDD 1 3.4690 0.0973 DA ALL 1 5
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M SED 1 S
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M STY 1 2 DAT
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M SLB 1 2 2
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M SAL 2 2 10 12
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M SDT 2 MDLBG_LIGAND_SITE F
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M SDD 2 2.8945 0.2013 DA ALL 1 5
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M SED 2 L1+
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M STY 1 3 DAT
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M SLB 1 3 3
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M SAL 3 2 12 13
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M SDT 3 MDLBG_LIGAND_SITE F
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M SDD 3 3.7441 0.2322 DA ALL 1 5
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M SED 3 L2-
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M STY 1 4 DAT
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M SLB 1 4 4
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M SAL 4 2 12 14
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M SDT 4 MDLBG_LIGAND_SITE F
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M SDD 4 3.3113 0.9450 DA ALL 1 5
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M SED 4 L3-
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M END
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