openmolecules.org

 
Home » DataWarrior » Cheminformatics » translation of the idcodes
translation of the idcodes [message #1094] Thu, 22 October 2020 20:05 Go to previous message
nbehrnd is currently offline  nbehrnd
Messages: 213
Registered: June 2019
Senior Member
When choosing to save (some of) the content a .dwar file into the .txt file, the column about the structures contains the idcode. This condensed string suffices to recreate the molecular structures when this .txt file is read in a pristine session of DataWarrior. Contrasting to, e.g. a SMILES string, it is harder to understand «the grammar» behind this efficient storage of structural information.

Possibly this is less a feature suggest for DW, rather than bridging DW to other programs: Are there plans to to render the idcode format accessible, either as reading input into for, or (/and?) equally as written output by OpenBabel, e.g. for one of the sections 18.1 till and including 18.3 of the current manual about formats in cheminformatics?(1)

Norwid

(1) https://open-babel.readthedocs.io/_/downloads/en/latest/pdf/
 
Read Message
Read Message
Previous Topic: Batch conversion of dwar files
Next Topic: Drug score
Goto Forum:
  


Current Time: Wed Jul 24 18:25:06 CEST 2024

Total time taken to generate the page: 0.02872 seconds