Chemical structure editor

Posted on October 7, 2009

Thanks to a contest held by Metamolecular I started to think about what I believe are the most important functions for a chemical structure editor. (I use their product ChemWriter in a project of mine that hopefully will be available for public beta testing in a few months.)
Anyway, my main cirteria is ease of use! I like the editor to have simple keyboard shortcuts that are intuitive so that I remember them.
The first runners up is the looks, the editor should produce nice looking structures, preferably with the option to make custom labels that keep their chemical interpretation.

SpotSmart - Substructure search on your Mac

Posted on September 25, 2006

I have made a perl-script to enhance the excellent ChemSpotlight with substructure searching. The script in itself translates the output from mdfind into a valid smiles-file that could be searched using obgrep.

Update: A new version of the script solves an issue with long SMILES
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More substructure searches

Posted on September 19, 2006

I have been using a customised version of the Lab Notebook from Macs In Chemistry as my labbook for several years now. I have however never really liked the substructure search in it. I don't want to first create a database and then search. When I'm looking for somehting I'm looking for it now... Besides, the fact that it uses ChemFinder that's still only available for Classic makes it even less attractive.

I have lately discovered the beauty of Open Babel and I figured that it's substructure search program obgrep should be possible to use to search in the Lab Notebook.
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