Any one have the file structure for the Molecule.app so I can create some more compounds for the app?
I know it's in ASCII which should make it easier to create new compounds.
cat water.mol
%%T Water
%%F H.20
%%I Were it not for the infamous angle of the hydrogen bond, 104.5 degrees, water would be a gas at room temperature. Water's density peaks at around 39 degrees fahrenheit.
%%D
-0.2 0.3 0.0 1
-0.2 -0.3 0.0 1
0.2 0.0 0.0 8
Mainly want to know the angles because of a benzene ring...
Regards pTek
Hi
@pTeK ,
I think it is format "x y z atom-number"
atom-number 1 = H, 8 = O
So no angles, but coordinates in 3D that you'd need to figure out (or rip from existing modern mol files).
Seems to be some simpler version of MOL files described here:
https://docs.chemaxon.com/display/docs/mdl-molfiles-rgfiles-sdfiles-rxnfiles-rdfiles-formats.mdhttps://reference.wolfram.com/language/ref/format/MOL.html
Thanks nuss, had a bit of a play and made a basic carbon dioxide, didn't want to spend too much time trying to build more complex models.