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mol.spec.ts 6.80 KiB
/**
* Copyright (c) 2019-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author Panagiotis Tourlas <panagiot_tourlov@hotmail.com>
*/
import { parseMol, formalChargeMapper } from '../mol/parser';
const MolString = `2244
-OEChem-04072009073D
21 21 0 0 0 0 0 0 0999 V2000
1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
12 13 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
M END`;
const MolStringWithAtomBlockCharge = `
Ketcher 1 72215442D 1 1.00000 0.00000 0
4 3 0 0 0 0 999 V2000
0.0000 0.0000 0.0000 C 0 1 0 0 0 0 0 0 0 0 0 0
0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
3 1 1 0 0 0 0
2 1 1 0 0 0 0
M END`;