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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 2 months 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 (over 5 years ago)
Default Branch: master
Last Pushed: 2024-04-29T11:24:06.000Z (8 months ago)
Last Synced: 2024-05-02T05:56:48.555Z (8 months 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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README

        ![Lates Release](https://img.shields.io/github/v/tag/dkratzert/FinalCif?label=Release)

[![Unit Tests](https://github.com/dkratzert/FinalCif/actions/workflows/python-app_windows.yml/badge.svg?branch=master)](https://github.com/dkratzert/FinalCif/actions/workflows/python-app_windows.yml)

![Contributions](https://img.shields.io/badge/contributions-welcome-blue)

[![PyPI package](https://repology.org/badge/version-for-repo/pypi/python:finalcif.svg)](https://repology.org/project/python:finalcif/versions)



    



# 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)