Mol2db2 Format 2: Difference between revisions
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m (peter kolb's suggestions) |
m (mmm's suggestion) |
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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