#65 Columbus/NewtonX type

[Felix_P]

Hello, I am writing a python coordinate manipulation package that will be mainly connected to the Columbus (http://www.univie.ac.at/columbus/) and NewtonX (http://www.univie.ac.at/newtonx/index.html) programs. For the parsing, openbabel.py was very convenient. the problem is that openbabel does not read the Columbus file type which will be the main file type used. so we still need our conversion script in between.

Is there a file type of the following form?

symbol charge x y z mass

e.g.
C 6. -0.67863762 6.92716694 -0.02761143 12.00000000
H 1. 1.00290578 10.11028338 1.25968193 1.00782504

[Felix_P]

Geometry of Aminopyrimidine

[Felix_P]

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It would be great if I could parse Columbus files directly.

Best regards

Felix Plasser