ChemDoodleWeb und Ghost
Darstellung von Molekülen (2D/3D)
ChemDoodleWeb ist eine JavaScript-Bibliothek mit dem Schwerpunkt auf der Darstellung von Molekülen in 2- oder 3-dimensionaler Repräsentation.
Da ChemDoodleWeb nicht als CDN (Content Delivery Network) zur Verfügung steht, wurde diese Bibliothek als statischer Inhalt per nginx eingebunden. Details zu dieser Konfiguration findet man in diesem Posting.
...
location /static/ {
alias /var/www/ghost/;
}
...
Per Code injection werden dann die lokalen Abhängigkeiten in den Eigenschaften eines Postings eingebunden.
<link rel="stylesheet" href="https://flutterdev.at/static/chemdoodle/ChemDoodleWeb.css" type="text/css">
<script type="text/javascript" src="https://flutterdev.at/static/chemdoodle/ChemDoodleWeb.js"></script>Folgende Beispiele wurden von ChemDoodleWeb entnommen:
<script>
let f = 2;
let viewACS = new ChemDoodle.ViewerCanvas('viewACS', 200, 200);
viewACS.styles.bonds_width_2D = .6 * f;
viewACS.styles.bonds_saturationWidthAbs_2D = 2.6 * f;
viewACS.styles.bonds_hashSpacing_2D = 2.5 * f;
viewACS.styles.atoms_font_size_2D = 10 * f;
viewACS.styles.atoms_font_families_2D = ['Helvetica', 'Arial', 'sans-serif'];
viewACS.styles.atoms_displayTerminalCarbonLabels_2D = true;
let caffeineMolFile = 'Molecule Name\n CHEMDOOD08070920033D 0 0.00000 0.00000 0\n[Insert Comment Here]\n 14 15 0 0 0 0 0 0 0 0 1 V2000\n -0.3318 2.0000 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0\n -0.3318 1.0000 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n -1.1980 0.5000 0.0000 N 0 0 0 1 0 0 0 0 0 0 0 0\n 0.5342 0.5000 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n -1.1980 -0.5000 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n -2.0640 1.0000 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0\n 1.4804 0.8047 0.0000 N 0 0 0 1 0 0 0 0 0 0 0 0\n 0.5342 -0.5000 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n -2.0640 -1.0000 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0\n -0.3318 -1.0000 0.0000 N 0 0 0 1 0 0 0 0 0 0 0 0\n 2.0640 -0.0000 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n 1.7910 1.7553 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0\n 1.4804 -0.8047 0.0000 N 0 0 0 1 0 0 0 0 0 0 0 0\n -0.3318 -2.0000 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 3 2 1 0 0 0 0\n 4 2 1 0 0 0 0\n 3 5 1 0 0 0 0\n 3 6 1 0 0 0 0\n 7 4 1 0 0 0 0\n 4 8 2 0 0 0 0\n 9 5 2 0 0 0 0\n 10 5 1 0 0 0 0\n 10 8 1 0 0 0 0\n 7 11 1 0 0 0 0\n 7 12 1 0 0 0 0\n 13 8 1 0 0 0 0\n 13 11 2 0 0 0 0\n 10 14 1 0 0 0 0\nM END\n> \n07-08-2009\n';
let caffeine = ChemDoodle.readMOL(caffeineMolFile);
caffeine.scaleToAverageBondLength(14.4 * f);
viewACS.loadMolecule(caffeine);
</script> <script>
let rotate2D = new ChemDoodle.RotatorCanvas('rotate2D', 300, 300);
rotate2D.styles.atoms_useJMOLColors = true;
rotate2D.styles.atoms_displayTerminalCarbonLabels_2D = true;
let exampleMolFile = 'Molecule Name\n CHEMDOOD08070920113D 0 0.00000 0.00000 0\n[Insert Comment Here]\n 42 47 0 0 0 0 0 0 0 0 1 V2000\n 2.5688 -1.4702 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0\n -1.3587 0.4207 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0\n 7.1400 -0.8173 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0\n -4.3466 0.6451 0.0000 N 0 0 0 1 0 0 0 0 0 0 0 0\n -4.5151 1.6308 0.0000 N 0 0 0 1 0 0 0 0 0 0 0 0\n -2.8921 -0.3846 0.0000 N 0 0 0 2 0 0 0 0 0 0 0 0\n -1.4280 -1.3100 0.0000 N 0 0 0 2 0 0 0 0 0 0 0 0\n 5.6867 0.1250 0.0000 N 0 0 0 2 0 0 0 0 0 0 0 0\n 4.5987 -1.5532 0.0000 N 0 0 0 1 0 0 0 0 0 0 0 0\n 4.2288 1.1115 0.0000 N 0 0 0 1 0 0 0 0 0 0 0 0\n -3.4856 3.0853 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n -3.6298 2.0957 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n -3.3412 4.0748 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0\n -4.4751 3.2295 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0\n -2.4960 2.9409 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0\n -2.9141 1.3973 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n -3.3571 0.5008 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n -5.0449 -0.0706 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n -6.0140 0.1763 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n -4.7742 -1.0333 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n -1.8929 -0.4246 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n -0.4288 -1.3500 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n 0.0361 -2.2353 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n 1.0353 -2.2754 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n -6.7123 -0.5395 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n -5.4727 -1.7490 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n -6.4416 -1.5021 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n 1.5696 -1.4301 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n 0.1055 -0.5047 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n 1.1046 -0.5448 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n -0.5340 -3.1071 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n 1.5338 -3.1900 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n -7.1400 -2.2179 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0\n -0.0568 -4.0331 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n 0.9840 -4.0748 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n 3.1030 -0.6249 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n 4.1440 -0.6625 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n 4.6880 0.1766 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n 2.6224 0.2992 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n 3.1890 1.1732 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n 6.1413 -0.7658 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0\n 5.5973 -1.6048 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0\n 1 28 1 0 0 0 0\n 1 36 1 0 0 0 0\n 2 21 2 0 0 0 0\n 3 41 2 0 0 0 0\n 4 5 1 0 0 0 0\n 4 17 1 0 0 0 0\n 4 18 1 0 0 0 0\n 5 12 2 0 0 0 0\n 6 17 1 0 0 0 0\n 6 21 1 0 0 0 0\n 7 21 1 0 0 0 0\n 7 22 1 0 0 0 0\n 8 38 1 0 0 0 0\n 8 41 1 0 0 0 0\n 9 37 1 0 0 0 0\n 9 42 2 0 0 0 0\n 10 38 2 0 0 0 0\n 10 40 1 0 0 0 0\n 11 12 1 0 0 0 0\n 11 13 1 0 0 0 0\n 11 14 1 0 0 0 0\n 11 15 1 0 0 0 0\n 12 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 18 19 2 0 0 0 0\n 18 20 1 0 0 0 0\n 19 25 1 0 0 0 0\n 20 26 2 0 0 0 0\n 22 23 1 0 0 0 0\n 22 29 2 0 0 0 0\n 23 24 1 0 0 0 0\n 23 31 2 0 0 0 0\n 24 28 1 0 0 0 0\n 24 32 2 0 0 0 0\n 25 27 2 0 0 0 0\n 26 27 1 0 0 0 0\n 27 33 1 0 0 0 0\n 28 30 2 0 0 0 0\n 29 30 1 0 0 0 0\n 31 34 1 0 0 0 0\n 32 35 1 0 0 0 0\n 34 35 2 0 0 0 0\n 36 37 2 0 0 0 0\n 36 39 1 0 0 0 0\n 37 38 1 0 0 0 0\n 39 40 2 0 0 0 0\n 41 42 1 0 0 0 0\nM END\n';
let mol = ChemDoodle.readMOL(exampleMolFile);
rotate2D.loadMolecule(mol);
rotate2D.startAnimation();
</script><script>
let transform = new ChemDoodle.TransformCanvas('transform1', 350, 200, true);
transform.styles.atoms_useJMOLColors = true;
transform.styles.bonds_splitColor = true;
transform.styles.bonds_width_2D = 3;
transform.styles.atoms_display = false;
transform.styles.backgroundColor = 'black';
transform.styles.bonds_clearOverlaps_2D = true;
let exampleMolFile2 = 'Molecule from ChemDoodle Web Components\n CHEMDOOD09200912563D 0 0.00000 0.00000 0\nhttps://www.ichemlabs.com\n143159 0 0 0 0 0 0 0 0 1 V2000\n 7.0719 -2.5140 -2.1887 P 0 0 0 1 0 0 0 0 0 0 0 0\n 7.6261 -2.8751 -3.1673 O 0 0 0 2 0 0 0 0 0 0 0 0\n 6.8896 -3.3511 -1.3702 O 0 0 0 2 0 0 0 0 0 0 0 0\n 5.9672 -1.9548 -2.5226 O 0 0 0 1 0 0 0 0 0 0 0 0\n 5.9787 -1.0952 -3.2982 C 0 0 0 3 0 0 0 0 0 0 0 0\n 4.8588 -0.6687 -3.3297 C 0 0 0 2 0 0 0 0 0 0 0 0\n 4.5707 -0.4674 -2.2421 O 0 0 0 1 0 0 0 0 0 0 0 0\n 4.0169 -1.4561 -3.7312 C 0 0 0 2 0 0 0 0 0 0 0 0\n 3.6079 -1.1882 -4.7812 O 0 0 0 1 0 0 0 0 0 0 0 0\n 3.2036 -1.5111 -2.8086 C 0 0 0 3 0 0 0 0 0 0 0 0\n 3.4337 -0.4676 -2.2255 C 0 0 0 2 0 0 0 0 0 0 0 0\n 3.1406 -0.4658 -1.0713 N 0 0 0 1 0 0 0 0 0 0 0 0\n 2.4718 0.3016 -0.6795 C 0 0 0 2 0 0 0 0 0 0 0 0\n 2.0473 0.9526 -1.2803 O 0 0 0 2 0 0 0 0 0 0 0 0\n 2.3230 0.3665 0.3983 N 0 0 0 2 0 0 0 0 0 0 0 0\n 2.7984 -0.3286 1.0966 C 0 0 0 2 0 0 0 0 0 0 0 0\n 2.6418 -0.1840 2.0592 O 0 0 0 2 0 0 0 0 0 0 0 0\n 3.4467 -1.1427 0.6859 C 0 0 0 2 0 0 0 0 0 0 0 0\n 3.9735 -1.9483 1.4138 C 0 0 0 4 0 0 0 0 0 0 0 0\n 3.6350 -1.1829 -0.4133 C 0 0 0 3 0 0 0 0 0 0 0 0\n 2.5985 -1.7895 -5.2921 P 0 0 0 1 0 0 0 0 0 0 0 0\n 2.6339 -1.6747 -6.4614 O 0 0 0 2 0 0 0 0 0 0 0 0\n 2.5062 -2.8925 -4.8821 O 0 0 0 2 0 0 0 0 0 0 0 0\n 1.6472 -1.0625 -4.8611 O 0 0 0 1 0 0 0 0 0 0 0 0\n 1.6316 0.0605 -5.1225 C 0 0 0 3 0 0 0 0 0 0 0 0\n 0.6421 0.5261 -4.6163 C 0 0 0 2 0 0 0 0 0 0 0 0\n 0.6979 0.3313 -3.4884 O 0 0 0 1 0 0 0 0 0 0 0 0\n -0.4205 0.0611 -4.9817 C 0 0 0 2 0 0 0 0 0 0 0 0\n -1.1529 0.8834 -5.3020 O 0 0 0 1 0 0 0 0 0 0 0 0\n -0.7717 -0.6094 -4.0175 C 0 0 0 3 0 0 0 0 0 0 0 0\n -0.3589 0.0888 -3.1179 C 0 0 0 2 0 0 0 0 0 0 0 0\n -0.2045 -0.5066 -2.0923 N 0 0 0 1 0 0 0 0 0 0 0 0\n -0.6184 -0.0964 -1.1664 C 0 0 0 2 0 0 0 0 0 0 0 0\n -1.1982 0.6960 -1.2185 O 0 0 0 2 0 0 0 0 0 0 0 0\n -0.3796 -0.5477 -0.2250 N 0 0 0 2 0 0 0 0 0 0 0 0\n 0.2423 -1.4123 -0.1841 C 0 0 0 2 0 0 0 0 0 0 0 0\n 0.4830 -1.8517 0.7807 N 0 0 0 3 0 0 0 0 0 0 0 0\n 0.6488 -1.8827 -1.1129 C 0 0 0 3 0 0 0 0 0 0 0 0\n 0.4176 -1.4045 -2.0914 C 0 0 0 3 0 0 0 0 0 0 0 0\n -2.1202 0.6268 -6.1059 P 0 0 0 1 0 0 0 0 0 0 0 0\n -2.3471 1.6331 -6.7000 O 0 0 0 2 0 0 0 0 0 0 0 0\n -1.8968 -0.3632 -6.7263 O 0 0 0 2 0 0 0 0 0 0 0 0\n -3.0963 0.3772 -5.3217 O 0 0 0 1 0 0 0 0 0 0 0 0\n -3.5307 1.2257 -4.6755 C 0 0 0 3 0 0 0 0 0 0 0 0\n -4.2723 0.7226 -3.8809 C 0 0 0 2 0 0 0 0 0 0 0 0\n -3.6236 0.1398 -3.1369 O 0 0 0 1 0 0 0 0 0 0 0 0\n -5.0743 -0.0989 -4.3085 C 0 0 0 2 0 0 0 0 0 0 0 0\n -6.0735 -0.0125 -3.7683 O 0 0 0 1 0 0 0 0 0 0 0 0\n -4.5155 -1.1495 -4.0554 C 0 0 0 3 0 0 0 0 0 0 0 0\n -4.1821 -0.8325 -2.9437 C 0 0 0 2 0 0 0 0 0 0 0 0\n -3.4419 -1.5881 -2.4247 N 0 0 0 1 0 0 0 0 0 0 0 0\n -2.7621 -2.3319 -2.8467 C 0 0 0 3 0 0 0 0 0 0 0 0\n -2.2269 -2.8749 -2.0916 N 0 0 0 2 0 0 0 0 0 0 0 0\n -2.5871 -2.4460 -1.1693 C 0 0 0 2 0 0 0 0 0 0 0 0\n -2.3082 -2.6874 -0.0898 C 0 0 0 2 0 0 0 0 0 0 0 0\n -1.6635 -3.3466 0.2495 O 0 0 0 2 0 0 0 0 0 0 0 0\n -2.8640 -2.0560 0.6116 N 0 0 0 2 0 0 0 0 0 0 0 0\n -3.5980 -1.2882 0.3640 C 0 0 0 2 0 0 0 0 0 0 0 0\n -4.0636 -0.7411 1.1802 N 0 0 0 3 0 0 0 0 0 0 0 0\n -3.8537 -1.0579 -0.6400 N 0 0 0 2 0 0 0 0 0 0 0 0\n -3.3162 -1.6598 -1.3484 C 0 0 0 2 0 0 0 0 0 0 0 0\n -7.0565 0.5587 -4.3489 P 0 0 0 1 0 0 0 0 0 0 0 0\n -6.6786 1.4724 -5.0013 O 0 0 0 2 0 0 0 0 0 0 0 0\n -7.6541 -0.2918 -4.9131 O 0 0 0 2 0 0 0 0 0 0 0 0\n -7.7045 1.0431 -3.3640 O 0 0 0 1 0 0 0 0 0 0 0 0\n -7.2737 1.9754 -2.8232 C 0 0 0 3 0 0 0 0 0 0 0 0\n -7.4238 1.8492 -1.6302 C 0 0 0 2 0 0 0 0 0 0 0 0\n -6.8328 0.9220 -1.3184 O 0 0 0 1 0 0 0 0 0 0 0 0\n -8.5545 1.6618 -1.2146 C 0 0 0 2 0 0 0 0 0 0 0 0\n -8.7982 2.2993 -0.2857 O 0 0 0 1 0 0 0 0 0 0 0 0\n -8.5740 0.4539 -1.0274 C 0 0 0 3 0 0 0 0 0 0 0 0\n -7.4595 0.3189 -0.5742 C 0 0 0 2 0 0 0 0 0 0 0 0\n -7.0601 -0.7911 -0.6832 N 0 0 0 1 0 0 0 0 0 0 0 0\n -6.7102 -1.3179 0.1996 C 0 0 0 2 0 0 0 0 0 0 0 0\n -6.7918 -0.8622 1.0660 O 0 0 0 2 0 0 0 0 0 0 0 0\n -6.2718 -2.2902 0.1037 N 0 0 0 2 0 0 0 0 0 0 0 0\n -6.1789 -2.7503 -0.8565 C 0 0 0 2 0 0 0 0 0 0 0 0\n -5.6859 -3.7188 -0.9565 N 0 0 0 3 0 0 0 0 0 0 0 0\n -6.5471 -2.2444 -1.7740 C 0 0 0 3 0 0 0 0 0 0 0 0\n -6.9972 -1.2322 -1.6722 C 0 0 0 3 0 0 0 0 0 0 0 0\n -10.0191 2.4772 0.0451 P 0 0 0 1 0 0 0 0 0 0 0 0\n -10.1154 3.4864 0.6582 O 0 0 0 2 0 0 0 0 0 0 0 0\n -10.6848 2.3727 -0.9237 O 0 0 0 2 0 0 0 0 0 0 0 0\n -10.2838 1.5012 0.8292 O 0 0 0 1 0 0 0 0 0 0 0 0\n -9.9801 1.5440 1.9435 C 0 0 0 3 0 0 0 0 0 0 0 0\n -10.2734 0.4715 2.4029 C 0 0 0 2 0 0 0 0 0 0 0 0\n -9.6941 -0.2921 1.7917 O 0 0 0 1 0 0 0 0 0 0 0 0\n -11.4477 0.0987 2.3121 C 0 0 0 2 0 0 0 0 0 0 0 0\n -12.0015 0.0697 3.3195 O 0 0 0 2 0 0 0 0 0 0 0 0\n -11.3495 -1.0021 1.7753 C 0 0 0 3 0 0 0 0 0 0 0 0\n -10.1949 -1.2850 2.0237 C 0 0 0 2 0 0 0 0 0 0 0 0\n -9.7538 -2.0437 1.2383 N 0 0 0 1 0 0 0 0 0 0 0 0\n -9.9025 -2.0538 0.1524 C 0 0 0 3 0 0 0 0 0 0 0 0\n -9.3739 -2.8536 -0.3264 N 0 0 0 2 0 0 0 0 0 0 0 0\n -8.8709 -3.3560 0.4858 C 0 0 0 2 0 0 0 0 0 0 0 0\n -8.1620 -4.2550 0.4621 C 0 0 0 2 0 0 0 0 0 0 0 0\n -7.8509 -4.7816 -0.3093 O 0 0 0 2 0 0 0 0 0 0 0 0\n -7.8379 -4.5348 1.4730 N 0 0 0 2 0 0 0 0 0 0 0 0\n -8.1143 -4.0515 2.4074 C 0 0 0 2 0 0 0 0 0 0 0 0\n -7.7313 -4.4884 3.3256 N 0 0 0 3 0 0 0 0 0 0 0 0\n -8.7482 -3.1922 2.4306 N 0 0 0 2 0 0 0 0 0 0 0 0\n -9.0883 -2.8911 1.4478 C 0 0 0 2 0 0 0 0 0 0 0 0\n 11.0059 1.8418 6.0605 P 0 0 0 1 0 0 0 0 0 0 0 0\n 12.0015 1.2269 6.2218 O 0 0 0 2 0 0 0 0 0 0 0 0\n 10.0975 1.6310 6.7842 O 0 0 0 2 0 0 0 0 0 0 0 0\n 10.6356 1.6264 4.8611 O 0 0 0 1 0 0 0 0 0 0 0 0\n 11.4169 1.5998 4.0229 C 0 0 0 3 0 0 0 0 0 0 0 0\n 10.7892 1.3892 3.0317 C 0 0 0 2 0 0 0 0 0 0 0 0\n 9.9439 2.1584 3.0501 O 0 0 0 1 0 0 0 0 0 0 0 0\n 10.2435 0.3014 2.9561 C 0 0 0 2 0 0 0 0 0 0 0 0\n 10.5940 -0.2968 2.0348 O 0 0 0 1 0 0 0 0 0 0 0 0\n 9.0588 0.5979 2.9849 C 0 0 0 3 0 0 0 0 0 0 0 0\n 9.0858 1.6927 2.4703 C 0 0 0 2 0 0 0 0 0 0 0 0\n 8.1395 2.3475 2.7617 N 0 0 0 1 0 0 0 0 0 0 0 0\n 7.7772 2.5975 3.7633 C 0 0 0 3 0 0 0 0 0 0 0 0\n 6.9464 3.2763 3.7499 N 0 0 0 2 0 0 0 0 0 0 0 0\n 6.7835 3.4639 2.6990 C 0 0 0 2 0 0 0 0 0 0 0 0\n 6.0439 4.1464 2.1531 C 0 0 0 2 0 0 0 0 0 0 0 0\n 5.3294 4.7816 2.6807 N 0 0 0 3 0 0 0 0 0 0 0 0\n 6.0995 4.1773 1.0897 N 0 0 0 2 0 0 0 0 0 0 0 0\n 6.8232 3.5772 0.5837 C 0 0 0 3 0 0 0 0 0 0 0 0\n 7.5510 2.9178 0.9951 N 0 0 0 2 0 0 0 0 0 0 0 0\n 7.4822 2.9035 2.0734 C 0 0 0 2 0 0 0 0 0 0 0 0\n 10.0557 -1.4119 1.7080 P 0 0 0 1 0 0 0 0 0 0 0 0\n 10.8023 -2.0311 1.0307 O 0 0 0 2 0 0 0 0 0 0 0 0\n 9.6207 -1.9812 2.6574 O 0 0 0 2 0 0 0 0 0 0 0 0\n 9.1069 -1.0164 0.9638 O 0 0 0 1 0 0 0 0 0 0 0 0\n 9.3461 -0.3695 0.0529 C 0 0 0 3 0 0 0 0 0 0 0 0\n 8.2727 -0.1802 -0.4396 C 0 0 0 2 0 0 0 0 0 0 0 0\n 7.6438 0.3981 0.3070 O 0 0 0 1 0 0 0 0 0 0 0 0\n 7.6472 -1.2030 -0.6341 C 0 0 0 2 0 0 0 0 0 0 0 0\n 7.7428 -1.5323 -1.7254 O 0 0 0 1 0 0 0 0 0 0 0 0\n 6.5132 -0.9354 -0.2453 C 0 0 0 3 0 0 0 0 0 0 0 0\n 6.5803 0.2698 -0.0515 C 0 0 0 2 0 0 0 0 0 0 0 0\n 5.9176 0.6730 0.8449 N 0 0 0 1 0 0 0 0 0 0 0 0\n 5.1656 1.4257 0.6412 C 0 0 0 2 0 0 0 0 0 0 0 0\n 5.0064 1.7283 -0.2858 O 0 0 0 2 0 0 0 0 0 0 0 0\n 4.6128 1.8478 1.4845 N 0 0 0 2 0 0 0 0 0 0 0 0\n 4.7743 1.5288 2.5200 C 0 0 0 2 0 0 0 0 0 0 0 0\n 4.2639 1.9840 3.2327 O 0 0 0 2 0 0 0 0 0 0 0 0\n 5.5224 0.7230 2.7124 C 0 0 0 2 0 0 0 0 0 0 0 0\n 5.7070 0.3069 3.8264 C 0 0 0 4 0 0 0 0 0 0 0 0\n 6.1035 0.3086 1.8546 C 0 0 0 3 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 21 23 1 0 0 0 0\n 21 22 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 9 21 1 0 0 0 0\n132 1 1 0 0 0 0\n 21 24 1 0 0 0 0\n 8 9 1 0 0 0 0\n 4 5 1 0 0 0 0\n 8 10 1 0 0 0 0\n 6 8 1 0 0 0 0\n 5 6 1 0 0 0 0\n131132 1 0 0 0 0\n 24 25 1 0 0 0 0\n124125 1 0 0 0 0\n 6 7 1 0 0 0 0\n 10 11 1 0 0 0 0\n131133 1 0 0 0 0\n 52 53 1 0 0 0 0\n129131 1 0 0 0 0\n 40 42 1 0 0 0 0\n124126 1 0 0 0 0\n124127 1 0 0 0 0\n 25 26 1 0 0 0 0\n127128 1 0 0 0 0\n 7 11 1 0 0 0 0\n128129 1 0 0 0 0\n 53 54 1 0 0 0 0\n 28 30 1 0 0 0 0\n 38 39 1 0 0 0 0\n 26 28 1 0 0 0 0\n111124 1 0 0 0 0\n 51 52 1 0 0 0 0\n 28 29 1 0 0 0 0\n 11 12 1 0 0 0 0\n 29 40 1 0 0 0 0\n133134 1 0 0 0 0\n 40 43 1 0 0 0 0\n 30 31 1 0 0 0 0\n 55 56 1 0 0 0 0\n 26 27 1 0 0 0 0\n 32 39 1 0 0 0 0\n129130 1 0 0 0 0\n 12 20 1 0 0 0 0\n 40 41 1 0 0 0 0\n 54 55 1 0 0 0 0\n 36 38 1 0 0 0 0\n 18 20 1 0 0 0 0\n 96 97 1 0 0 0 0\n 77 78 1 0 0 0 0\n 18 19 1 0 0 0 0\n 54 61 1 0 0 0 0\n 27 31 1 0 0 0 0\n 49 50 1 0 0 0 0\n 47 49 1 0 0 0 0\n 51 61 1 0 0 0 0\n 31 32 1 0 0 0 0\n 50 51 1 0 0 0 0\n130134 1 0 0 0 0\n 36 37 1 0 0 0 0\n110111 1 0 0 0 0\n 12 13 1 0 0 0 0\n 77 79 1 0 0 0 0\n 55 57 1 0 0 0 0\n 43 44 1 0 0 0 0\n 96 98 1 0 0 0 0\n 32 33 1 0 0 0 0\n134135 1 0 0 0 0\n 46 50 1 0 0 0 0\n 16 18 1 0 0 0 0\n 35 36 1 0 0 0 0\n 47 48 1 0 0 0 0\n 95 96 1 0 0 0 0\n 60 61 1 0 0 0 0\n 45 47 1 0 0 0 0\n 76 77 1 0 0 0 0\n 79 80 1 0 0 0 0\n 13 14 1 0 0 0 0\n 98 99 1 0 0 0 0\n 45 46 1 0 0 0 0\n 62 64 1 0 0 0 0\n 33 35 1 0 0 0 0\n 44 45 1 0 0 0 0\n110112 1 0 0 0 0\n 13 15 1 0 0 0 0\n135143 1 0 0 0 0\n 57 58 1 0 0 0 0\n108110 1 0 0 0 0\n 48 62 1 0 0 0 0\n 94 95 1 0 0 0 0\n 15 16 1 0 0 0 0\n 33 34 1 0 0 0 0\n 58 60 1 0 0 0 0\n135136 1 0 0 0 0\n 99100 1 0 0 0 0\n 16 17 1 0 0 0 0\n 62 63 1 0 0 0 0\n136137 1 0 0 0 0\n112113 1 0 0 0 0\n 95102 1 0 0 0 0\n 74 76 1 0 0 0 0\n141143 1 0 0 0 0\n 73 80 1 0 0 0 0\n 93 94 1 0 0 0 0\n107108 1 0 0 0 0\n 99101 1 0 0 0 0\n 62 65 1 0 0 0 0\n108109 1 0 0 0 0\n 58 59 1 0 0 0 0\n109113 1 0 0 0 0\n 73 74 1 0 0 0 0\n136138 1 0 0 0 0\n101102 1 0 0 0 0\n141142 1 0 0 0 0\n113114 1 0 0 0 0\n106107 1 0 0 0 0\n 92102 1 0 0 0 0\n139141 1 0 0 0 0\n 74 75 1 0 0 0 0\n 92 93 1 0 0 0 0\n 72 73 1 0 0 0 0\n138139 1 0 0 0 0\n121122 1 0 0 0 0\n122123 1 0 0 0 0\n 65 66 1 0 0 0 0\n114123 1 0 0 0 0\n103106 1 0 0 0 0\n103104 1 0 0 0 0\n 68 72 1 0 0 0 0\n114115 1 0 0 0 0\n139140 1 0 0 0 0\n 71 72 1 0 0 0 0\n 91 92 1 0 0 0 0\n120121 1 0 0 0 0\n 67 68 1 0 0 0 0\n117123 1 0 0 0 0\n 66 67 1 0 0 0 0\n103105 1 0 0 0 0\n 69 71 1 0 0 0 0\n115116 1 0 0 0 0\n 67 69 1 0 0 0 0\n 90 91 1 0 0 0 0\n116117 1 0 0 0 0\n118120 1 0 0 0 0\n 87 91 1 0 0 0 0\n117118 1 0 0 0 0\n 69 70 1 0 0 0 0\n 88 90 1 0 0 0 0\n118119 1 0 0 0 0\n 86 87 1 0 0 0 0\n 86 88 1 0 0 0 0\n 70 81 1 0 0 0 0\n 81 83 1 0 0 0 0\n 81 84 1 0 0 0 0\n 88 89 1 0 0 0 0\n 85 86 1 0 0 0 0\n 84 85 1 0 0 0 0\n 81 82 1 0 0 0 0\nM END';
let mol2 = ChemDoodle.readMOL(exampleMolFile2);
transform.loadMolecule(mol2);
</script>Dieses Molekül kann mit der Maus gedreht werden.
<script>
let transformBallAndStick = new ChemDoodle.TransformCanvas3D('transformBallAndStick', 300, 300);
transformBallAndStick.styles.set3DRepresentation('Ball and Stick');
transformBallAndStick.styles.backgroundColor = 'black';
let molFile3 = '3036\n CHEMDOOD12280913053D\n\n 28 29 0 0 0 0 0 0 0999 V2000\n 0.0456 1.0544 -1.9374 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7952 -1.7026 -1.7706 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6447 -0.8006 -4.1065 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8316 -0.9435 4.4004 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9949 1.1239 -3.9007 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9032 -1.0692 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8846 -1.0376 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2176 -0.5035 -2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5585 -0.6223 -2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2670 0.1198 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3480 -1.2638 -2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4856 -2.1660 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1719 0.7242 -2.7939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2506 0.1490 1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5313 -0.7541 -2.6203 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4691 -2.1369 2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3552 1.2340 -3.3284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8515 -0.9793 2.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5350 0.4948 -3.2417 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9777 -2.1366 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5727 1.0177 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3513 -2.2356 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1951 -3.0814 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3077 1.3562 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5491 1.0585 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4431 -1.3411 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1584 -3.0244 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3449 2.2098 -3.8075 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 9 1 0 0 0 0\n 2 9 1 0 0 0 0\n 3 9 1 0 0 0 0\n 4 18 1 0 0 0 0\n 5 19 1 0 0 0 0\n 6 7 1 0 0 0 0\n 6 8 1 0 0 0 0\n 6 9 1 0 0 0 0\n 6 20 1 0 0 0 0\n 7 10 2 0 0 0 0\n 7 12 1 0 0 0 0\n 8 11 2 0 0 0 0\n 8 13 1 0 0 0 0\n 10 14 1 0 0 0 0\n 10 21 1 0 0 0 0\n 11 15 1 0 0 0 0\n 11 22 1 0 0 0 0\n 12 16 2 0 0 0 0\n 12 23 1 0 0 0 0\n 13 17 2 0 0 0 0\n 13 24 1 0 0 0 0\n 14 18 2 0 0 0 0\n 14 25 1 0 0 0 0\n 15 19 2 0 0 0 0\n 15 26 1 0 0 0 0\n 16 18 1 0 0 0 0\n 16 27 1 0 0 0 0\n 17 19 1 0 0 0 0\n 17 28 1 0 0 0 0\nM END\n';
let molecule3 = ChemDoodle.readMOL(molFile3, 1);
transformBallAndStick.loadMolecule(molecule3);
</script>Dieses Molekül kann mit der Maus gedreht werden.