Difference between revisions of "DOCK VS Development Goals"

From Rizzo_Lab
Jump to: navigation, search
Line 1: Line 1:
 
{| border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:90%"
 
{| border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:90%"
 
|- style="background:lightblue"
 
|- style="background:lightblue"
−
! style="width:75%" !|Task
+
! style="width:75%" !|Tasks
 
! style="width:25%" !|src
 
! style="width:25%" !|src
 
! style="width:13%" !|Owner
 
! style="width:13%" !|Owner
Line 8: Line 8:
 
|Fix bug that prints out 2/3 sigfigs instead of 6 for MW and FC  || library_file, filter, amber_typer || LEP || Yes
 
|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 ||  
+
|Hide secondary scoring function permanently ||a shit ton || LEP || Yes
 
|-
 
|-
−
|<strike>Overhaul the simple build function</strike> || LEP ||
+
|Merge GIST into latest dock ||grid, master_score, score_descriptor, score_gist || LEP || Yes
−
|-
 
−
|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>
 
<br>

Revision as of 11:36, 15 February 2019

Tasks 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
Hide secondary scoring function permanently a shit ton LEP Yes
Merge GIST into latest dock grid, master_score, score_descriptor, score_gist LEP Yes


Retrieved from "https://ringo.ams.stonybrook.edu/index.php?title=DOCK_VS_Development_Goals&oldid=11494"