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60940f5e53
* Fixes a bug with chirality perception of T-shaped centers in very large rings * remove those files from the chemdraw tests should be added later once we figure out and fix what the problem on the chemdraw side is (it is not directly connected to this PR) * be more systematic about the tolerance values carry the same tolerances over into the bond wedging code * re-enable those chemdraw tests * typo
25 lines
612 B
Plaintext
25 lines
612 B
Plaintext
zero_chiral_volume_simple.mol
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ChemDraw11092514522D
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0 0 0 0 0 0 V3000
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M V30 BEGIN CTAB
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M V30 COUNTS 7 6 0 0 0
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M V30 BEGIN ATOM
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M V30 1 C 0.596339 -0.399741 0.000000 0
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M V30 2 C -0.228663 -0.399741 0.000000 0
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M V30 3 O -0.269803 0.424216 0.000000 0
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M V30 4 C -0.392783 1.240032 0.000000 0
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M V30 5 C -0.596339 2.039514 0.000000 0
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M V30 6 C -0.392783 -2.039514 0.000000 0
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M V30 7 C -0.269803 -1.223698 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 1 2 1 CFG=3
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M V30 2 1 2 3
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M V30 3 1 3 4
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M V30 4 1 4 5
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M V30 5 1 6 7
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M V30 6 1 7 2
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M V30 END BOND
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M V30 END CTAB
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M END |