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https://github.com/radi0sus/xyzalign
Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.
https://github.com/radi0sus/xyzalign
3d-coordinate align computational-chemistry coordinates coordination-chemistry dft inorganic-chemistry molecule molecules orca orca-quantum-chemistry orientation rotate rotation rotation-matrix translate translation xyz xyz-files xyz-reader
Last synced: 18 days ago
JSON representation
Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.
- Host: GitHub
- URL: https://github.com/radi0sus/xyzalign
- Owner: radi0sus
- License: bsd-3-clause
- Created: 2022-05-28T17:16:24.000Z (over 2 years ago)
- Default Branch: main
- Last Pushed: 2022-06-06T05:14:53.000Z (over 2 years ago)
- Last Synced: 2023-03-09T07:57:18.968Z (almost 2 years ago)
- Topics: 3d-coordinate, align, computational-chemistry, coordinates, coordination-chemistry, dft, inorganic-chemistry, molecule, molecules, orca, orca-quantum-chemistry, orientation, rotate, rotation, rotation-matrix, translate, translation, xyz, xyz-files, xyz-reader
- Language: Python
- Homepage:
- Size: 9.96 MB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0