openmolecules.org Forum: Cheminformatics » translation of the idcodes

Home » DataWarrior » Cheminformatics » translation of the idcodes

Show: Today's Messages :: Polls :: Message Navigator

Re: translation of the idcodes [message #1096 is a reply to message #1094]

Fri, 23 October 2020 15:05

thomas
Messages: 731
Registered: June 2014

Senior Member

The idcode is a canonical very compact text representation of a molecule.
Its creation requires ring and aromaticity perception and much more complicated,
complete enhanced stereo perception. It also includes sub-structure query features
and this way is somewhat comparable to an isomeric SMARTS. The best way for another
software package to create or read it, is to use the original source code, which is
available for anybody and any purpose in the OpenChemLib project on Github.

LigandScout is an example of a commercial software package that can read idcodes and
DataWarrior conformer files.

Whether OpenBabel will support OpenChemLib idcodes once, is not in our hands.

Thomas

Report message to a moderator

[Message index]

		translation of the idcodes By: nbehrnd on Thu, 22 October 2020 20:05
		Re: translation of the idcodes By: thomas on Fri, 23 October 2020 15:05

Previous Topic:	Batch conversion of dwar files
Next Topic:	Drug score

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Fri Jun 27 00:35:27 CEST 2025

Total time taken to generate the page: 0.06006 seconds