DOCK VS Development Goals
From Rizzo_Lab
| Task | src | Owner | Complete? |
|---|---|---|---|
| Fix bug that prints out 2/3 sigfigs instead of 6 for MW and FC | library_file, filter, amber_typer | LEP | Yes |
| LEP | |||
| LEP | |||
| When minimizing with descriptor score, make sure fingerprint is turned off | xxx | ||
| Speed up fingerprint calculations by saving reference ligand as a permanent object | WJA | yep | |
| Add pre-min conformations to growth trees | WJA | yep | |
| Add verbose flag options | WJA | yep | |
| Put molecular properties (RB, MW, etc) in mol2 header | WJA | yep | |
| Put ensemble properties (RB, MW, etc) output stream at the end of each layer | WJA | yep | |
| Check formal charge prune | BCF | yep | |
| Combination of horizontal pruning metrics (let's consider dropping tanimoto prune and just using hungarian prune) | WJA | yep | |
| Finish implementing growth trees | WJA | yep | |
| Revisit orienting to make sure it is working as intended | WJA | yep | |
| Fixed a bug where we were marking scaffold_this_layer as true for any fragment | WJA | yep | |
| Update random sampling function to use last layer changes in graph function | WJA | yep | |
| Do that same thing for the exhaustive function | WJA | yep | |
| I don't think we ever clear the scaf_link_sid vector, we definitely should do that somewhere | WJA | yep | |
| Update exhaustive to combine all frags into one library, just like graph / random. | WJA | yep |
