Chemical VRML Generation Service - Examples

link link Go to the VRML File Creator for chemical structures.

Structure Input

Our service supports three methods of input chemical structure data:
  • Molecular editor,
  • SMILES String,
  • direct loading of structure files.
The most easiest way to create a new structure is to use the JME Molecular Editor (courtesy of Peter Ertl, Novartis).
To start the editor press the 'Start Editor' button in the form. After drawing a structure, press the 'Submit Molecule' button in the editor window and the corresponding SMILES String will be transfered to the main form. Users who are familiar with the SMILES format can also input the SMILES String by hand.
The third input possibility is useful for people with structure files on their disk. They can select their structure file by clicking the 'Browse...' button in the main frame.
JAVA Molecular Editor

Switching between Styles

In the form you can choose between different plot styles to visualize the chemical structure ('Style' option). In addition, interactive switching between the plot styles within the VRML scene is also possible when the 'Style' option is set to 'All styles' (see Example). Click on the blue ball to switch between the plot styles ! Style Example

Measuring Distances and Bond Angles

This option, which is available only when the plot style is Ball&Stick or All Styles (Ball&Stick), allows the measurement of the atom distances, bond angles and torsional angles. To activate this option set the 'Measurement' checkbox to 'Yes'. (see Example) Click on the atoms of interest !
The display shows the atom distance between the two last atoms selected, the bond angle of the three last atoms selected and the torsional angle of the four last atoms selected. To reset all values click on the 'Reset' button.
Measurement Example

Atom Labels and Atom Properties

To mark atoms with their atom labels set the 'Atom Label' option to 'Yes'. (Example).
Label Example
If the 'Atom Property' option is set to 'Yes', various atom properties will be add to the VRML scene. You can choose between the atomic number, the atom symbol (see Example 1) , the polarizability (see Example 2) and the Sigma-charge.
Property Example 1 Property Example 2

Last Change: 1998-01-18, F. Oellien