https://github.com/jenskrumsieck/fileclassification

Quick and dirty Chemical File classification (Folder based)
https://github.com/jenskrumsieck/fileclassification

chemistry chemsharp csharp files porphystruct

Last synced: over 1 year ago
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Quick and dirty Chemical File classification (Folder based)

• Host: GitHub
• URL: https://github.com/jenskrumsieck/fileclassification
• Owner: JensKrumsieck
• Created: 2022-08-18T08:37:56.000Z (almost 4 years ago)
• Default Branch: master
• Last Pushed: 2022-08-23T08:36:50.000Z (almost 4 years ago)
• Last Synced: 2025-02-11T14:41:13.950Z (over 1 year ago)
• Topics: chemistry, chemsharp, csharp, files, porphystruct
• Language: C#
• Homepage: https://porphystruct.org
• Size: 128 KB
• Stars: 1
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

          
# FileClassification

[![GitHub Pre-Releases](https://img.shields.io/github/downloads-pre/JensKrumsieck/FileClassification/latest/total)](https://github.com/JensKrumsieck/FileClassification/releases/latest)

[![GitHub Releases](https://img.shields.io/github/downloads-pre/JensKrumsieck/FileClassification/total)](https://github.com/JensKrumsieck/FileClassification/releases/latest)

A quick and dirty project to sort chemical files from one directory into several subdirectories based on type and metal. Also adds meta data for data processing together with [PorphyStruct](https://github.com/jenskrumsieck/porphystruct).

![](./.github/screenshot.png)

Moves File into subfolder ``$class/$metal`` for example: ``Corrole/Cr`` and adds a ``$filename.meta.json`` File next to it, based on your input. This looks like the following example:

```json

{

  "Ligand": "T(pF-Ph)C",

  "Metal": "Cr",

  "AxialLigand": "NMes",

  "CoordNo": 5,

  "SubstNo": 3,

  "CoSolv": "Toluene",

  "Class": "Corrole",

  "Group": "6",

  "Title": "NAQDAL.mol2"

}

```