Omega Redux
Omega Redux
Omega Redux
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<strong>Omega</strong>2 Builder<br />
• Fragment molecule by cleaving σ-bonds<br />
– Exocyclic attachments<br />
– Carbon-heteroatom bonds<br />
– Preserve conjugation<br />
• Generate and store fragment conformers<br />
using makefraglib (fraglib.sdf)<br />
• Generate models by assembling on-disk<br />
fragments<br />
• Enumerate ring conformers using templates<br />
• Enumerate invertible nitrogens<br />
CUP VI, February 2004
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