Mol2db2 Format 2

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Revision as of 22:12, 30 November 2009 by Rgc (talk | contribs) (new page about wishlist of features for mol2db/dock flexibase format)
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This page is a wishlist for features that would be nice for a new version of the flexibase file format to support.

  • Real Atom Types and Bond Information
  • Way to determine which mix-and-match conformations have clashes (and avoid trying them)
  • A place to store an internal energy for each possible conformation
  • Terminal hydrogen rotations??
  • Aliphatic ring movements?
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