Mercurial > repos > bgruening > fpocket

diff test-data/2brc_info.txt @ 3:eb097462d74c draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
author bgruening
date Fri, 10 Sep 2021 08:19:41 +0000
parents 4cd02040265c
children
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line diff
--- a/test-data/2brc_info.txt	Tue Jul 28 11:55:20 2020 +0000
+++ b/test-data/2brc_info.txt	Fri Sep 10 08:19:41 2021 +0000
@@ -1,11 +1,32 @@
 Pocket 1 :
+	Score : 	0.673
+	Druggability Score : 	0.079
+	Number of Alpha Spheres : 	30
+	Total SASA : 	11.395
+	Polar SASA : 	5.357
+	Apolar SASA : 	6.038
+	Volume : 	250.565
+	Mean local hydrophobic density : 	14.875
+	Mean alpha sphere radius :	3.824
+	Mean alp. sph. solvent access : 	0.418
+	Apolar alpha sphere proportion : 	0.533
+	Hydrophobicity score:	54.333
+	Volume score: 	 4.000
+	Polarity score:	 3
+	Charge score :	 -1
+	Proportion of polar atoms: 	31.818
+	Alpha sphere density : 	3.241
+	Cent. of mass - Alpha Sphere max dist: 	7.463
+	Flexibility : 	0.061
+
+Pocket 2 :
 	Score : 	0.408
 	Druggability Score : 	0.180
 	Number of Alpha Spheres : 	32
 	Total SASA : 	96.965
 	Polar SASA : 	25.715
 	Apolar SASA : 	71.250
-	Volume : 	382.870
+	Volume : 	381.420
 	Mean local hydrophobic density : 	25.556
 	Mean alpha sphere radius :	3.999
 	Mean alp. sph. solvent access : 	0.537
@@ -19,27 +40,6 @@
 	Cent. of mass - Alpha Sphere max dist: 	8.155
 	Flexibility : 	0.497
 
-Pocket 2 :
-	Score : 	0.369
-	Druggability Score : 	0.054
-	Number of Alpha Spheres : 	30
-	Total SASA : 	86.527
-	Polar SASA : 	22.523
-	Apolar SASA : 	64.004
-	Volume : 	253.729
-	Mean local hydrophobic density : 	14.875
-	Mean alpha sphere radius :	3.824
-	Mean alp. sph. solvent access : 	0.418
-	Apolar alpha sphere proportion : 	0.533
-	Hydrophobicity score:	54.333
-	Volume score: 	 4.000
-	Polarity score:	 3
-	Charge score :	 -1
-	Proportion of polar atoms: 	31.818
-	Alpha sphere density : 	3.241
-	Cent. of mass - Alpha Sphere max dist: 	7.463
-	Flexibility : 	0.061
-
 Pocket 3 :
 	Score : 	0.324
 	Druggability Score : 	0.026
@@ -47,7 +47,7 @@
 	Total SASA : 	84.602
 	Polar SASA : 	21.805
 	Apolar SASA : 	62.797
-	Volume : 	303.063
+	Volume : 	306.764
 	Mean local hydrophobic density : 	13.500
 	Mean alpha sphere radius :	3.858
 	Mean alp. sph. solvent access : 	0.517
@@ -68,7 +68,7 @@
 	Total SASA : 	131.017
 	Polar SASA : 	37.634
 	Apolar SASA : 	93.383
-	Volume : 	454.302
+	Volume : 	450.836
 	Mean local hydrophobic density : 	11.143
 	Mean alpha sphere radius :	4.002
 	Mean alp. sph. solvent access : 	0.676
@@ -83,13 +83,34 @@
 	Flexibility : 	0.430
 
 Pocket 5 :
+	Score : 	0.292
+	Druggability Score : 	0.000
+	Number of Alpha Spheres : 	15
+	Total SASA : 	41.160
+	Polar SASA : 	18.215
+	Apolar SASA : 	22.945
+	Volume : 	231.631
+	Mean local hydrophobic density : 	2.000
+	Mean alpha sphere radius :	3.730
+	Mean alp. sph. solvent access : 	0.433
+	Apolar alpha sphere proportion : 	0.200
+	Hydrophobicity score:	46.667
+	Volume score: 	 4.000
+	Polarity score:	 3
+	Charge score :	 0
+	Proportion of polar atoms: 	40.000
+	Alpha sphere density : 	2.986
+	Cent. of mass - Alpha Sphere max dist: 	6.120
+	Flexibility : 	0.447
+
+Pocket 6 :
 	Score : 	0.242
 	Druggability Score : 	0.000
 	Number of Alpha Spheres : 	25
 	Total SASA : 	71.098
 	Polar SASA : 	32.454
 	Apolar SASA : 	38.644
-	Volume : 	248.857
+	Volume : 	246.831
 	Mean local hydrophobic density : 	6.000
 	Mean alpha sphere radius :	4.116
 	Mean alp. sph. solvent access : 	0.593
@@ -103,27 +124,6 @@
 	Cent. of mass - Alpha Sphere max dist: 	4.963
 	Flexibility : 	0.458
 
-Pocket 6 :
-	Score : 	0.214
-	Druggability Score : 	0.000
-	Number of Alpha Spheres : 	15
-	Total SASA : 	60.464
-	Polar SASA : 	27.858
-	Apolar SASA : 	32.606
-	Volume : 	227.733
-	Mean local hydrophobic density : 	2.000
-	Mean alpha sphere radius :	3.730
-	Mean alp. sph. solvent access : 	0.433
-	Apolar alpha sphere proportion : 	0.200
-	Hydrophobicity score:	46.667
-	Volume score: 	 4.000
-	Polarity score:	 3
-	Charge score :	 0
-	Proportion of polar atoms: 	40.000
-	Alpha sphere density : 	2.986
-	Cent. of mass - Alpha Sphere max dist: 	6.120
-	Flexibility : 	0.447
-
 Pocket 7 :
 	Score : 	0.173
 	Druggability Score : 	0.000
@@ -131,7 +131,7 @@
 	Total SASA : 	66.915
 	Polar SASA : 	34.309
 	Apolar SASA : 	32.606
-	Volume : 	236.449
+	Volume : 	234.533
 	Mean local hydrophobic density : 	3.000
 	Mean alpha sphere radius :	4.040
 	Mean alp. sph. solvent access : 	0.553
@@ -152,7 +152,7 @@
 	Total SASA : 	67.693
 	Polar SASA : 	33.879
 	Apolar SASA : 	33.814
-	Volume : 	222.256
+	Volume : 	228.901
 	Mean local hydrophobic density : 	7.000
 	Mean alpha sphere radius :	3.970
 	Mean alp. sph. solvent access : 	0.559
@@ -173,7 +173,7 @@
 	Total SASA : 	54.304
 	Polar SASA : 	20.490
 	Apolar SASA : 	33.814
-	Volume : 	183.135
+	Volume : 	184.196
 	Mean local hydrophobic density : 	2.000
 	Mean alpha sphere radius :	4.035
 	Mean alp. sph. solvent access : 	0.729
@@ -194,7 +194,7 @@
 	Total SASA : 	86.620
 	Polar SASA : 	32.277
 	Apolar SASA : 	54.343
-	Volume : 	190.741
+	Volume : 	190.350
 	Mean local hydrophobic density : 	6.000
 	Mean alpha sphere radius :	3.840
 	Mean alp. sph. solvent access : 	0.424