From f612ea059160ffc52ee36354a36aeea792bb4c36 Mon Sep 17 00:00:00 2001
From: clami66 <claudio.mirabello@scilifelab.se>
Date: Fri, 17 May 2024 10:08:00 +0200
Subject: [PATCH] header change in README

---
 README.md | 58 ++++++++++++++++++++++++++++++++-----------------------
 1 file changed, 34 insertions(+), 24 deletions(-)

diff --git a/README.md b/README.md
index ab622e4..997102c 100644
--- a/README.md
+++ b/README.md
@@ -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: bjorn.wallner@.liu.se          *
 ****************************************************************
 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`: