Introduction
For statistical analysis of a huge amount of molecules manual generation of data would take a lot of time. For this reason the Batch Processing Feature has been added. On clicking the button in the top toolbar the batch processing window opens.
Batch Processing
In the Working Directory field, choose your Structure Directory. The Label "Number of Files" will refresh automatically, so you should see how many supported files are found in that folder. The Include Subfolders option does exactly that, including structures from all subfolders. Choose whether you want to simulate with the Extended Basis. Click start and the processing begins. Sometimes there will be errors, like e.g. there is only half of the molecule in the cif-File (rather common). These files will be listed afterwards in your folder as Text File with the name: FailedItems[Date].txt. Example: FailedItems2022-03-04-11-36-50.txt.
Statistics
After finishing the run, the Statistics window will open telling you that it saved a PorphyStruct_MergedData.csv with all your data. In addition the .json and .md export for each Analysis has been done and saved in the same direction as the structure file has been found.
Next Steps
The csv-File can easily be opened by MS Excel or OriginPro to create some Visualization or statistical evaluation. The generated JSON-Files or the CSV File can also be further analyzed with Python Scripts using e.g. Pandas. Examples can be found here.