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Double bonds vs. single bonds

Author: Dennis Svatunek
Date:
31.01.2024
Version:
1.0
License:
CC BY-NC
Description:
Double bonds vs. single bonds
View Code 
<script src="https://code.jquery.com/jquery-3.6.0.min.js"></script>

<script src="https://3Dmol.org/build/3Dmol-min.js"></script>

<div style="text-align: center;">


<div id="D0001" style="margin: auto; width: 500px; height: 500px;"></div>
<button id="toggleMolecule_D0001">Switch Respresentation</button>



</div>
<script>
(function() {
$(document).ready(function() {


	
    var xyz_sdf = `symmetry c1
 OpenBabel01312416543D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.0088   -0.3472   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -0.7019   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    0.0075   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -0.9778   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    0.2835   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -0.7019    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    0.0075    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -0.9778    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    0.2835    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.3472    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.3472    2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.3472   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12  1  1  0  0  0  0
M  END
$$$$`; 

    var xyz_xyz = `12
symmetry c1
C       -0.008779834     -0.347168275     -1.077670178
C       -1.164848527     -0.701858634     -0.379506178
C        1.147288859      0.007522084     -0.379506178
H       -2.064273633     -0.977808857     -0.922679178
H        2.046713966      0.283472308     -0.922679178
C       -1.164848527     -0.701858634      1.016823822
C        1.147288859      0.007522084      1.016823822
H       -2.064273633     -0.977808857      1.559996822
H        2.046713966      0.283472308      1.559996822
C       -0.008779834     -0.347168275      1.714987822
H       -0.008779834     -0.347168275      2.801334822
H       -0.008779834     -0.347168275     -2.164017178
`; 

var viewer = $3Dmol.createViewer("D0001", {defaultcolors: $3Dmol.elementColors.Jmol});
viewer.setView([0.008779833833333332,0.34716827483333335,-0.318658822,121.64359090191145,-0.659459554636028,-0.23400177745149384,0,-0.7143922339645028]);
viewer.setBackgroundColor('#f9f9f9');
viewer.zoom(1.4);


function addMolecule(data, format) {
    viewer.removeAllModels();
    viewer.addModel(data, format);
	viewer.setViewStyle({style: 'outline', color: 'black', width: 0.02});
	viewer.setStyle({}, {stick: {radius: 0.15}, sphere: {scale: 0.25}});
    viewer.render();
}

addMolecule(xyz_sdf, "sdf");
var sdfMoleculeShown = true;


$("#toggleMolecule_D0001").click(function() {
    if (sdfMoleculeShown) {
        addMolecule(xyz_xyz, "xyz");
    } else {
        addMolecule(xyz_sdf, "sdf");
    }
    sdfMoleculeShown = !sdfMoleculeShown; // Toggle the state
});

$("#D0001").css("position", "relative");
  });
})();
</script>

Copyright © 2024 Dennis Svatunek.