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Cambridgesoft’s Algorithm for Structure Cleaning and Layout
Posted by: Antony Williams in UncategorizedCopyright©2009 Antony Williams
Following on from my blog post earlier today about structure cleaning and depictions I heard from Jonathan Brecher at Cambridgesoft. I have much respect for Jonathan and, during my years at ACD/labs, we were competitive in the marketplace with our different software packages but enjoyed a lot of great conversations about the marketplace, chemical structure representations and chemical nomenclature. Jonathan prompted me to take a look athe ChemDraw’s ability to perform structure cleaning and forwarded methe result of cleaning the InChI from my blog post. VERY impressive compared with the other results I saw today. Since then I have tested the cleaning algorithm on 10s of other structures and it has NOT yet disappointed. Definitely very impressed with what I have seen today. Jonathan…nice job sir! Your point is proven with me.
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March 12th, 2009 at 12:59 pm
Hello Tony,
On the structure, there appears to be a blue square. Just wondering what that is. Also, some of the single bonds seem disconnected. Is this a resolution issue?
March 12th, 2009 at 11:46 pm
Arvin…the blue square is where the mouse was sitting when I took the screengrab. The image looks fiune on my computer…no broken bonds