FileClassification

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.

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:

{
  "Ligand": "T(pF-Ph)C",
  "Metal": "Cr",
  "AxialLigand": "NMes",
  "CoordNo": 5,
  "SubstNo": 3,
  "CoSolv": "Toluene",
  "Class": "Corrole",
  "Group": "6",
  "Title": "NAQDAL.mol2"
}