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)


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