openmolecules.org

 
Home » DataWarrior » Cheminformatics » Sorting, counting and deleting different elements (e.g., Iodine) in a dataset (Filtering uncommon elements from a drug like dataset in Datawarrior)
Re: Sorting, counting and deleting different elements (e.g., Iodine) in a dataset [message #1745 is a reply to message #1733] Wed, 28 September 2022 21:02 Go to previous message
Paul is currently offline  Paul
Messages: 16
Registered: May 2019
Location: United States
Junior Member
Many years ago, this problem was presented as an Excel challenge that could not use macros/VBA.

I've kept and still use the spreadsheet because it's so simple and addresses the need.

Formulas from DataWarrior are pasted into the sheet and elemental composition data can then be pasted into a text file and merged back into the DWAR file. If Data Warrior has comparable CHAR functions perhaps a similar approach is possible. Granted, it does require moving data to then from Excel, but it's straight forward.

The attached spreadsheet handles only 10 formulas/rows at a time to keep the attachment size small. Expanding the formula rows in Excel is trivial, but the spreadsheet can get rather slow for thousands of rows at a time.
 
Read Message
Read Message
Read Message
Read Message
Read Message
Previous Topic: Molecular Descriptors Tools (Free for non-commercial use)
Next Topic: Stereochemical questions
Goto Forum:
  


Current Time: Sat May 11 11:54:02 CEST 2024

Total time taken to generate the page: 0.05119 seconds