Difference between revisions of "Development Goals Archive"
From Rizzo_Lab
(Created page with "=DOCK_VS - Virtual Screening/Traditional Docking= =DOCK_DN - De Novo Design= =DOCK_GA - Genetic Algorithm= =DOCK_CV - Covalent Docking=") |
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=DOCK_VS - Virtual Screening/Traditional Docking= | =DOCK_VS - Virtual Screening/Traditional Docking= | ||
| − | + | {| border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:90%" | |
| − | + | |- style="background:lightblue" | |
| + | ! style="width:75%" !|Tasks | ||
| + | ! style="width:25%" !|src | ||
| + | ! style="width:13%" !|Owner | ||
| + | ! style="width:10%" !|Complete? | ||
| + | |- | ||
| + | | verbose ==2 option in dock6 beta || utils.cpp|| LEP || yes | ||
| + | |- | ||
| + | | Add total conformers samples || || || | ||
| + | |- | ||
| + | | Check amide bond rotation during sampling - it's nto a bug it was fixed back in 2014 || || LEP||yes | ||
| + | |- | ||
| + | | Write out # of HBond Donors and Acceptors || conf_gen_dn, library_file || LEP || yes | ||
| + | |- | ||
| + | |put in compiler directives to compile with or without timespec || dock.cpp || LEP || yes | ||
| + | |- | ||
| + | |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 || dock.cpp || 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 || 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 | ||
| + | |- | ||
| + | |RDKit integration with DOCK || || GDM || Yes | ||
| + | |- | ||
| + | |Modify Grid to show error on nonintegrality || || BTB || Yes | ||
| + | |} | ||
| + | <br> | ||
=DOCK_DN - De Novo Design= | =DOCK_DN - De Novo Design= | ||
Revision as of 13:36, 22 October 2022
Contents
DOCK_VS - Virtual Screening/Traditional Docking
| Tasks | src | Owner | Complete? |
|---|---|---|---|
| verbose ==2 option in dock6 beta | utils.cpp | LEP | yes |
| Add total conformers samples | |||
| Check amide bond rotation during sampling - it's nto a bug it was fixed back in 2014 | LEP | yes | |
| Write out # of HBond Donors and Acceptors | conf_gen_dn, library_file | LEP | yes |
| put in compiler directives to compile with or without timespec | dock.cpp | LEP | yes |
| 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 | dock.cpp | 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 | 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 |
| RDKit integration with DOCK | GDM | Yes | |
| Modify Grid to show error on nonintegrality | BTB | Yes |
