So much to do, so little time

Trying to squeeze sense out of chemical data

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Chemistry in Google Docs

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I met with Jean-Claude Bradley yesterday and we had a pretty useful hack session, allowing him to easily incorporate chemical and cheminformatics functionality into a GoogleDocs spreadsheet.

A common task that Jean-Claude wanted to automate was the calculation of milligrams (or milliliters) of a chemical required for a certain molarity.  So what we need for this calculation is the compound name, desired molarity, molecular weight and the density. Importantly, the people who’d like to use this will provide compound names and not a directly parseable SMILES.  So we’d also like to (optionally) get the SMILES. Finally, he wanted to be able to do this in a Google spreadsheet – rather than a specific web page or stand alone program.

It turns out that with a liberal helping of Python, a dash of ChemSpider and pinch of PubChem, all of this can be done in a half hour hack session.

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Written by Rajarshi Guha

December 10th, 2008 at 4:23 pm