Tuesday, November 17, 2009

Cheminfo Retrieval 8th class

This is the lecture from the 8th Chemical Information Retrieval class at Drexel University on November 12, 2009. It starts with a demonstration of how to use of ChemSketch and Chemspider to display and manipulate chemical structures, especially those with complicated stereochemistry. Technical issues with using SMILES between the two platforms are addressed, as are optimization of 3D structures and inverting chiral centers. Microsoft Paint is used to process screen captures to images that can be uploaded to Wikispaces. ChemSpider is also used to generate predicted properties. SDBS is used to retrieve NMR and other spectroscopic data.


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