https://github.com/dkratzert/finalcif

A CIF file finalizer for small molecule crystallography with as much automation as possible.
https://github.com/dkratzert/finalcif

bruker checkcif cif crystallography iucr molecules report rigaku shelxl stoe structure

Last synced: about 1 month ago
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A CIF file finalizer for small molecule crystallography with as much automation as possible.

• Host: GitHub
• URL: https://github.com/dkratzert/finalcif
• Owner: dkratzert
• License: other
• Created: 2019-06-14T06:41:16.000Z (almost 6 years ago)
• Default Branch: master
• Last Pushed: 2024-04-29T11:24:06.000Z (about 1 year ago)
• Last Synced: 2024-05-02T05:56:48.555Z (about 1 year ago)
• Topics: bruker, checkcif, cif, crystallography, iucr, molecules, report, rigaku, shelxl, stoe, structure
• Language: Python
• Homepage: https://dkratzert.de/finalcif.html
• Size: 53.3 MB
• Stars: 11
• Watchers: 3
• Forks: 1
• Open Issues: 7
• Metadata Files:
  • Readme: README.md
  • Contributing: CONTRIBUTING.md
  • Funding: .github/FUNDING.yml
  • License: LICENSE
  • Code of conduct: CODE_OF_CONDUCT.md

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# FinalCif

FinalCif helps you to get a complete [CIF](https://www.iucr.org/resources/cif) file from a single-xrystal X-ray diffraction experiment. See here [https://dkratzert.de/finalcif.html](https://dkratzert.de/finalcif.html) for details.

For tables from multiple CIF files, you may want to use the program [multitable](https://github.com/dkratzert/multitable).

**Report templates**

You only need them if you want to make report tables that differ from the default ones.

- [A template with everything in](https://github.com/dkratzert/FinalCif/raw/master/finalcif/template/template_text.docx)

- [A template without the report text](https://github.com/dkratzert/FinalCif/raw/master/finalcif/template/template_without_text.docx)

- [A template for a multi-CIF table](https://github.com/dkratzert/FinalCif/raw/master/finalcif/template/template_for_multitable.docx).

**Recent Changes**

[See last changes in FinalCif](https://dkratzert.de/fcchangelog.html)

**Some screenshots**

(click to enlarge)

![FinalCif main Window](https://github.com/dkratzert/FinalCif/raw/master/screenshots/finalcif_main.png)

![FinalCif details](https://github.com/dkratzert/FinalCif/raw/master/screenshots/finalcif_details.png)

![FinalCif report](https://github.com/dkratzert/FinalCif/raw/master/screenshots/finalcif_report.png)

![FinalCif CheckCIF](https://github.com/dkratzert/FinalCif/raw/master/screenshots/finalcif_checkcif.png)

![FinalCif responses](https://github.com/dkratzert/FinalCif/raw/master/screenshots/finalcif_responses.png)

![FinalCif responses](https://github.com/dkratzert/FinalCif/raw/master/screenshots/finalcif_loops.png)