| Re: translation of the idcodes [message #1096 is a reply to message #1094] |
Fri, 23 October 2020 15:05  |
thomas
Messages: 715
Registered: June 2014
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Senior Member |
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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
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