Andrew Dalke (talk | contribs) (problem description) |
Andrew Dalke (talk | contribs) (Adding categories) |
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The goal here is to give an example of molecular editing. |
The goal here is to give an example of molecular editing. |
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| + | [[Category:SMARTS]] |
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Revision as of 02:36, 20 December 2009
Input is a somewhat complex SMILES and a SMARTS pattern which defines "rotatable bonds".
Find each rotatable bond and break it. For atom it was connected to, add a single bond connection to a new "*" atom. Canonicalize each fragment of the result and print out the results, one fragment per line. The line must contain the number of atoms in the fragment and the fragment's SMILES, including the "*" term.
The goal here is to give an example of molecular editing.