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header change in README
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clami66 committed May 17, 2024
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Expand Up @@ -29,41 +29,51 @@ $ DockQ examples/1A2K_r_l_b.model.pdb examples/1A2K_r_l_b.pdb
****************************************************************
* DockQ *
* Scoring function for protein-protein docking models *
* Statistics on CAPRI data: *
* Docking scoring for biomolecular models *
* DockQ score legend: *
* 0.00 <= DockQ < 0.23 - Incorrect *
* 0.23 <= DockQ < 0.49 - Acceptable quality *
* 0.49 <= DockQ < 0.80 - Medium quality *
* DockQ >= 0.80 - High quality *
* Ref: S. Basu and B. Wallner, DockQ: A quality measure for *
* protein-protein docking models *
* doi:10.1371/journal.pone.0161879 *
* Ref: Mirabello and Wallner, 'DockQ v2: Improved automatic *
* quality measure for protein multimers, nucleic acids *
* and small molecules' *
* *
* For comments, please email: [email protected] *
****************************************************************
Model : examples/1A2K_r_l_b.model.pdb
Native : examples/1A2K_r_l_b.pdb
Total DockQ over 3 native interfaces: 1.959
Total DockQ over 3 native interfaces: 0.653 with BAC:ABC model:native mapping
Native chains: A, B
Model chains: B, A
DockQ_F1: 0.996
DockQ: 0.994
irms: 0.000
Lrms: 0.000
fnat: 0.983
Model chains: B, A
DockQ: 0.994
irms: 0.000
Lrms: 0.000
fnat: 0.983
fnonnat: 0.008
clashes: 0.000
F1: 0.987
DockQ_F1: 0.996
Native chains: A, C
Model chains: B, C
DockQ_F1: 0.567
DockQ: 0.511
irms: 1.237
Lrms: 6.864
fnat: 0.333
Model chains: B, C
DockQ: 0.511
irms: 1.237
Lrms: 6.864
fnat: 0.333
fnonnat: 0.000
clashes: 0.000
F1: 0.500
DockQ_F1: 0.567
Native chains: B, C
Model chains: A, C
DockQ_F1: 0.500
DockQ: 0.453
irms: 2.104
Lrms: 8.131
fnat: 0.500
Model chains: A, C
DockQ: 0.453
irms: 2.104
Lrms: 8.131
fnat: 0.500
fnonnat: 0.107
clashes: 0.000
F1: 0.641
DockQ_F1: 0.500
```

A more compact output option is available with the flag `--short`:
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