Difference between revisions of "DOCK VS Development Goals"
From Rizzo_Lab
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| − | + | {| border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:90%" | |
| + | |- style="background:lightblue" | ||
| + | ! style="width:75%" !|Task | ||
| + | ! style="width:25%" !|src | ||
| + | ! style="width:13%" !|Owner | ||
| + | ! style="width:10%" !|Complete? | ||
| + | |- | ||
| + | |Fix bug that prints out 2/3 sigfigs instead of 6 for MW and FC || library_file, filter, amber_typer || LEP || Yes | ||
| + | |- | ||
| + | |<strike>Roulette function to Random and Graph as an option</strike> || LEP || | ||
| + | |- | ||
| + | |<strike>Overhaul the simple build function</strike> || 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 | ||
| + | |- | ||
| + | |} | ||
| + | <br> | ||
Revision as of 11:32, 15 February 2019
| 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 |
