Mol2db2 Format 2: Difference between revisions

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m (peter kolb's suggestions)
m (mmm's suggestion)
Line 9: Line 9:
*group tagging (needed for covalent docking) and basic set of covalent groups
*group tagging (needed for covalent docking) and basic set of covalent groups
*specified rigid component override (and better rules for finding non-ring rigid components)
*specified rigid component override (and better rules for finding non-ring rigid components)
*per molecule pKa


[[Category:Wishlists]]
[[Category:Wishlists]]

Revision as of 20:31, 6 April 2010

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?
  • support for clusters of conformations
  • group tagging (needed for covalent docking) and basic set of covalent groups
  • specified rigid component override (and better rules for finding non-ring rigid components)
  • per molecule pKa