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Solutions for Cheminformatics
Quicker, Better, Sketcher
Ákos Papp
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Content
• Tips and tricks for quick drawing
– Sketching a molecule
– Autorecognition during paste
– Sketching a query
• Latest features you might not be aware
• Top features coming in version 5.4
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Fast ways for entering a drug
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Sketching a Molecule
Tricks used:
• Shortcuts
– 1: single bond
– 2: double bond
– O,N,S: atoms
– Esc: select mode
• Quick multiple clicking at
a terminal atom: chain
• Sprout drawing
• 2D clean
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Sketching of a Query
Tricks used:
• Shortcuts
– .a: aromatic atom
– .h#: implicit Hs
– R#: R atoms
• Abbreviated groups
• Link node
• Position variation
• Multiple group
• R-groups
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Copy Special dialog
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Converting Images to Structure using OSRA
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The New Template Library
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Direct search in ChemSpider and PubChem
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Structure checker in MarvinSketch GUI
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Plans for 5.4
• Improvements towards presentation quality drawings– Projected structures (ellipses in aromatic rings)
– Enhanced double bond drawing
• Easier sketching– Markush toolbar
– Enhanced 3D rotation features
– Object/structure grouping, align and distribute tools
• Functionality improvements– Atomic property editor
– Chemical terms in MarvinSketch GUI• Defining property calculations using chemical terms editor
• Displaying dynamically calculated properties on the canvas
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Ellipses in aromatic rings
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Enhanced double bond drawing
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Acknowledgements