UNPKG

molstar

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A comprehensive macromolecular library.

github.com/molstar/molstar

molstar/molstar

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import { AlphaOrbital, Basis } from '../../extensions/alpha-orbitals/data-model'; import { SphericalBasisOrder } from '../../extensions/alpha-orbitals/spherical-functions'; export declare const DemoMoleculeSDF = "60823\n -OEChem-10232017443D\n\n 76 79 0 1 0 0 0 0 0999 V2000\n 4.2325 4.8495 -0.2414 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3901 -2.4373 3.0602 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8234 -0.9362 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0484 -0.0236 1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9513 -3.8220 -3.4785 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7344 -1.5960 -3.0713 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3212 0.0758 1.5166 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4511 -1.1575 -0.3628 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8535 -0.6250 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5803 -0.3344 2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1278 1.2100 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9533 -1.9004 2.3428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4473 -1.2165 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8115 0.0728 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1907 1.2338 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7416 -1.7120 1.8781 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.5791 -2.6487 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1949 2.1553 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3241 -3.0999 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9352 -1.8320 3.5352 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7591 2.2833 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0315 -2.1044 -0.3741 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1792 -0.3427 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8126 -3.1249 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9989 2.0028 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4170 3.2178 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3259 3.4003 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7439 2.1847 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0251 2.9131 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4429 4.1280 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8777 4.4186 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2957 3.2032 -2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2469 3.9758 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6784 -1.7492 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8309 -2.7456 -2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8626 4.3200 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8255 -1.5489 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7392 -2.5312 -1.9079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0333 -2.1307 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9471 -3.1129 -2.2932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0940 -2.9125 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1382 0.5731 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3708 -0.8002 3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0077 -2.1843 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8521 -2.0869 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6842 -0.6643 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3434 -0.8508 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4691 -2.9413 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0142 -3.5780 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6944 -3.1286 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1783 -4.0399 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3703 -3.0713 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8631 -2.7437 4.1386 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7020 -0.9798 4.1827 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9745 -1.7380 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1475 -1.8000 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8506 -3.2027 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3309 -4.1061 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8373 1.1817 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7989 3.3503 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2168 -2.6972 3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3461 3.4925 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3066 1.3204 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6662 -1.3612 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6513 2.7948 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6161 4.9554 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2440 -0.2436 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3191 5.2883 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2842 3.1265 -3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2921 5.1128 -2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8624 -0.9592 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8528 -2.6952 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9549 -3.5647 -4.4251 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9272 -1.9757 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9946 -3.7218 -3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0344 -3.3656 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 33 1 0 0 0 0\n 2 16 1 0 0 0 0\n 2 61 1 0 0 0 0\n 3 22 1 0 0 0 0\n 3 67 1 0 0 0 0\n 4 23 2 0 0 0 0\n 5 35 1 0 0 0 0\n 5 73 1 0 0 0 0\n 6 35 2 0 0 0 0\n 7 9 1 0 0 0 0\n 7 10 1 0 0 0 0\n 7 11 1 0 0 0 0\n 8 23 1 0 0 0 0\n 8 34 1 0 0 0 0\n 8 64 1 0 0 0 0\n 9 12 1 0 0 0 0\n 9 14 2 0 0 0 0\n 10 13 1 0 0 0 0\n 10 42 1 0 0 0 0\n 10 43 1 0 0 0 0\n 11 15 2 0 0 0 0\n 11 18 1 0 0 0 0\n 12 19 1 0 0 0 0\n 12 20 1 0 0 0 0\n 12 44 1 0 0 0 0\n 13 16 1 0 0 0 0\n 13 45 1 0 0 0 0\n 13 46 1 0 0 0 0\n 14 15 1 0 0 0 0\n 14 23 1 0 0 0 0\n 15 21 1 0 0 0 0\n 16 17 1 0 0 0 0\n 16 47 1 0 0 0 0\n 17 22 1 0 0 0 0\n 17 48 1 0 0 0 0\n 17 49 1 0 0 0 0\n 18 25 2 0 0 0 0\n 18 26 1 0 0 0 0\n 19 50 1 0 0 0 0\n 19 51 1 0 0 0 0\n 19 52 1 0 0 0 0\n 20 53 1 0 0 0 0\n 20 54 1 0 0 0 0\n 20 55 1 0 0 0 0\n 21 27 2 0 0 0 0\n 21 28 1 0 0 0 0\n 22 24 1 0 0 0 0\n 22 56 1 0 0 0 0\n 24 35 1 0 0 0 0\n 24 57 1 0 0 0 0\n 24 58 1 0 0 0 0\n 25 29 1 0 0 0 0\n 25 59 1 0 0 0 0\n 26 30 2 0 0 0 0\n 26 60 1 0 0 0 0\n 27 31 1 0 0 0 0\n 27 62 1 0 0 0 0\n 28 32 2 0 0 0 0\n 28 63 1 0 0 0 0\n 29 33 2 0 0 0 0\n 29 65 1 0 0 0 0\n 30 33 1 0 0 0 0\n 30 66 1 0 0 0 0\n 31 36 2 0 0 0 0\n 31 68 1 0 0 0 0\n 32 36 1 0 0 0 0\n 32 69 1 0 0 0 0\n 34 37 2 0 0 0 0\n 34 38 1 0 0 0 0\n 36 70 1 0 0 0 0\n 37 39 1 0 0 0 0\n 37 71 1 0 0 0 0\n 38 40 2 0 0 0 0\n 38 72 1 0 0 0 0\n 39 41 2 0 0 0 0\n 39 74 1 0 0 0 0\n 40 41 1 0 0 0 0\n 40 75 1 0 0 0 0\n 41 76 1 0 0 0 0\nM END\n"; export declare const DemoOrbitals: { order: SphericalBasisOrder; basis: Basis; orbitals: AlphaOrbital[]; };