applique 0.1.0

Chemical drawing with Python

applique

applique is a simple program that can write xyz file from .mol files. It really is just a missing puzzle piece in the quantum chemistry world, as some molecular editors went corrupt. Now one can use common Quantum Chemistry software again. It mimics Avogadros behaviour.

Nothing special.

Usage

So for example you load a molfile like this

mol_file_benzene = "tests/molecules/benzene.mol"
benzene = benzene.from_mol(mol_file_benzene)

Then write like this

file_name_benzene = "./tests/molecules/benzene.xyz"
coordinates = self.benzene.struct3D() #you can omit if you don't want to preoptimize the structure.
write_xyz(self.benzene, file_name_benzene)