| translation of the idcodes [message #1094] |
Thu, 22 October 2020 20:05  |
nbehrnd
Messages: 224
Registered: June 2019
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Senior Member |
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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/
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