DOCK VS Development Goals

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Revision as of 11:14, 23 September 2019 by Stelehany (talk | contribs)
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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
Add Tip3p atom type to dock vdw.defn fingerprint LEP Yes
Hide secondary scoring function permanently lots LEP Yes
Merge GIST into latest dock grid, master_score, score_descriptor, score_gist LEP Yes
Add second layer of verbosity utils, conf_gen_dn so far LEP Yes
Multigrid footprint text file formatting needs adjustment LEP No
Add the DUDE systems created by Jiaye, Brian, and Yuchen to the standard DOCK test set No
Create an RNA test set using systems suggested by Al-Hashimi Rodger, John No
RDKit integration with DOCK LEP
Fix minimization issue with perfectly linear (alkyne) compounds Open No