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64399a46f0
* move detectBondStereoChemistry() into MolOps * switch more code over to using the new function * add an addStereoChemistryFrom3D() function. Needs testing still. * add some tests * cleanups and rename
93 lines
3.2 KiB
Plaintext
93 lines
3.2 KiB
Plaintext
R-Z
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RDKit 3D
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9 8 0 0 0 0 0 0 0 0999 V2000
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-1.0460 1.7452 -0.5977 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0774 0.0997 0.0649 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.0873 -0.5785 -0.5802 F 0 0 0 0 0 0 0 0 0 0 0 0
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0.1949 -0.6320 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3786 -0.1174 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4379 1.6532 0.7896 Br 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2310 0.1444 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1672 -1.6444 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2630 -0.6703 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 1 0
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2 4 1 0
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4 5 2 0
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5 6 1 0
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2 7 1 0
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4 8 1 0
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5 9 1 0
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M END
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$$$$
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R-E
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RDKit 3D
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9 8 0 0 0 0 0 0 0 0999 V2000
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-1.3403 2.0030 0.6479 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1117 0.3430 0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.2152 0.3456 -1.2984 F 0 0 0 0 0 0 0 0 0 0 0 0
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0.2663 -0.0790 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0963 -0.5602 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8485 -1.0949 0.0424 Br 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8792 -0.3310 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5411 0.0303 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7943 -0.6568 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 1 0
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2 4 1 0
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4 5 2 0
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5 6 1 0
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2 7 1 0
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4 8 1 0
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5 9 1 0
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M END
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$$$$
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S-Z
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RDKit 3D
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9 8 0 0 0 0 0 0 0 0999 V2000
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-0.6623 0.9792 1.7081 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9573 0.5208 -0.0063 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.2762 0.2018 -0.1229 F 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0609 -0.6386 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2315 -0.5522 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9648 1.0488 0.5661 Br 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6396 1.3857 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4656 -1.5685 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8656 -1.3770 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 1 0
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2 4 1 0
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4 5 2 0
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5 6 1 0
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2 7 1 0
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4 8 1 0
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5 9 1 0
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M END
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$$$$
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S-E
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RDKit 3D
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9 8 0 0 0 0 0 0 0 0999 V2000
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-2.1828 -1.2531 -0.2708 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1254 0.0177 0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.7108 1.2367 0.0708 F 0 0 0 0 0 0 0 0 0 0 0 0
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0.2256 -0.1147 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3426 0.1827 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0061 -0.0244 -0.4723 Br 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1173 -0.1001 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2431 -0.4898 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3189 0.5449 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 3 1 0
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2 4 1 0
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4 5 2 0
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5 6 1 0
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2 7 1 0
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4 8 1 0
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5 9 1 0
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M END
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$$$$
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