Mol2db2 Format 2: Difference between revisions
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m (update to match online with notebook) |
m (Flexibase Format 2 moved to Mol2db Format 2: name change, not sure why we use flexibase) |
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Revision as of 21:31, 31 March 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)