A canvas with atom numbers shown:
The javascript code for a canvas with atom numbers:
var tutorial4_testmol2 = new ChemDoodle.ViewerCanvas('tutorial4_testmol2', 300, 300); tutorial4_testmol2.specs.atoms_useJMOLColors = true; var 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'; var caffeine = ChemDoodle.readMOL(caffeineMolFile); // get the dimension of the molecule var size = caffeine.getDimension(); // find the scale by taking the minimum of the canvas/size ratios var scale = Math.min(tutorial4_testmol2.width/size.x, tutorial4_testmol2.height/size.y); // load the molecule first (this function automatically sets scale, so we need to change specs after) tutorial4_testmol2.loadMolecule(caffeine); // change the specs.scale value to the scale calculated, shrinking it slightly so that text is not cut off tutorial4_testmol2.specs.scale = scale*.9; //now display atom numbers instead of element letter for (var i = 0, ii=caffeine.atoms.length; i<ii; i++) { caffeine.atoms[i].altLabel = i+1; } //repaint the canvas in correct scale with atom numbers tutorial4_testmol2.repaint();
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