Difference between revisions of "DOCK VS Development Goals"
From Rizzo_Lab
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|ga flag and verbose == 2 for premin_mol in simplex || simplex.cpp || LEP || Yes | |ga flag and verbose == 2 for premin_mol in simplex || simplex.cpp || LEP || Yes | ||
|- | |- | ||
| − | |Merge Hackathon changes to beta for clean faster code || pow/memcpy everywhere || LEP || Nooo... | + | |Merge Hackathon changes to beta for clean faster code || pow/memcpy/mpi pointers everywhere || LEP || Nooo... |
|- | |- | ||
|Add Tip3p atom type to dock ||vdw.defn fingerprint || LEP || Yes | |Add Tip3p atom type to dock ||vdw.defn fingerprint || LEP || Yes | ||
Revision as of 10:10, 2 October 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 |
| Fix nano/micro/milisecond timer | GDRM | Yes | |
| ga flag and verbose == 2 for premin_mol in simplex | simplex.cpp | LEP | Yes |
| Merge Hackathon changes to beta for clean faster code | pow/memcpy/mpi pointers everywhere | LEP | Nooo... |
| 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 | |||
| Fix minimization issue with perfectly linear (alkyne) compounds | Add dummy atom 90* as in other codes so dihedral is defined, treat the hydrogen as a part of the carbon or heavy atom (united atom) approach, flag dihedrals that are undefined or close to 180* as non rotatable | Open | No |
