It is comprised of the following sections: This page is more complex than others to cover the functionality of the sketcher. This is the most professional web based sketcher available, as expected from the universal chemical drawing standard, and it is free and open source under the GPL license!
There is also a Single Molecule Sketcher option, to optimize the sketcher for drawing only a single molecule, which is very convenient for a number of applications. It is built from the ChemDoodle desktop application and optimized for both desktop browsers and mobile devices. While minimizations of several discrete structures using through-space forces may look correct, please understand the theory behind the force field you are using and that any force field not specifically developed or parameterized for intermolecular forces will not lead to experimentally accurate coordinates.The SketcherCanvas component is a complete and full-featured chemical sketcher. Please note, while you are able to optimize the entire scene, most force fields are not parameterized for multiple discrete molecular structures, and you will be relying on the through-space forces defined in the force field (mainly van der Waals and electrostatic), if defined at all. To do this, you can change the optimization scope to optimize the entire scene. However, you may wish to optimize several discrete molecular structures at the same time and in relation to each other. ChemDoodle 3D therefore will optimize molecular structures separately and individually as you are editing them.
Most small molecule force fields are optimized for describing individual discrete molecular structures.
0 kommentar(er)
