[Open Babel] MM3 atom typing

[Jan Halborg Jensen]

Hi all

Can anyone tell me how to use the -3 keyword to get MM3 atom types?
https://openbabel.org/docs/dev/FileFormats/Tinker_XYZ_format.html

For example

babel -isdf aceticacid.sdf -otxyz aceticacidmm3.txyz -3
babel -isdf aceticacid.sdf -otxyz -3 aceticacidmm3.txyz

doesn’t seem to work, i.e. it gives me mm2 atom types. For example the last atom type in txyz should be 24 as far as I can see.

I generated aceticacid.sdf by

obabel -:'CC(=O)O' -osdf --Gen3D > aceticacid.sdf

Best regards, Jan
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
Jan H. Jensen Professor
Department of Chemistry ***@chem.ku.dk<mailto:***@chem.ku.dk>
University of Copenhagen Phone: [phone]
Universitetsparken 5 FAX: [phone]
2100 Copenhagen Denmark
Twitter: @janhjensen
http://molecularmodelingbasics.blogspot.com
http://proteinsandwavefunctions.blogspot.com/
http://compchemhighlights.org: A new kind of chemistry journal
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=

[Noel O'Boyle]

Here you go: https://openbabel.org/docs/dev/FileFormats/Overview.html

Post by Jan Halborg Jensen
Hi all
Can anyone tell me how to use the -3 keyword to get MM3 atom types?
https://openbabel.org/docs/dev/FileFormats/Tinker_XYZ_format.html
For example
babel -isdf aceticacid.sdf -otxyz aceticacidmm3.txyz -3
babel -isdf aceticacid.sdf -otxyz -3 aceticacidmm3.txyz
doesn’t seem to work, i.e. it gives me mm2 atom types. For example the last
atom type in txyz should be 24 as far as I can see.
I generated aceticacid.sdf by
obabel -:'CC(=O)O' -osdf --Gen3D > aceticacid.sdf
Best regards, Jan
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
Jan H. Jensen Professor
University of Copenhagen Phone: [phone]
Universitetsparken 5 FAX: [phone]
2100 Copenhagen Denmark
http://molecularmodelingbasics.blogspot.com
http://proteinsandwavefunctions.blogspot.com/
http://compchemhighlights.org: A new kind of chemistry journal
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
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