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Molara-Lab / Molara

Molara is a Python package for the visualization of chemical structures such as molecules or crystals. It provides a graphical user interface for importing structures from output files of popular computational chemistry software as well as for creating custom structures.
GNU General Public License v3.0
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Add export to .xyz file format #123

Closed GereonFeldmann closed 8 months ago

GereonFeldmann commented 11 months ago

As we also want to include a molecular builder at some point we also will need the functionality to export those geometries. xyz file formats are one of the most used file formats for molecules in theoretical chemistry. An example of an xyz file is the following:

2
This is a comment
Na 0.0 0.0 0.0
H  0.0 0.0 0.0

In this first line always the number of atoms is written down. The second line can have a comment or can be left empty. After that all atoms are listed with there symbol and there spatial coordinates.

adrianusler commented 8 months ago

Should have been closed with PR #202.