Fix water test config (#14)

Config: - fixes #13
maabuu · Sep 22, 2023 · bf53d29 · bf53d29
1 parent fde8e89
commit bf53d29
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Showing 3 changed files with 65 additions and 65 deletions.
diff --git a/posebusters/__init__.py b/posebusters/__init__.py
@@ -24,4 +24,4 @@
     "check_volume_overlap",
 ]
 
-__version__ = "0.2.5"
+__version__ = "0.2.6"
diff --git a/posebusters/config/dock.yml b/posebusters/config/dock.yml
@@ -80,10 +80,10 @@ modules:
       radius_scale: 1.0
       clash_cutoff: 0.75
       ignore_types:
-      - hydrogens
-      - organic_cofactors
-      - inorganic_cofactors
-      - waters
+        - hydrogens
+        - organic_cofactors
+        - inorganic_cofactors
+        - waters
       max_distance: 5.0
     chosen_binary_test_output:
       - not_too_far_away
@@ -99,10 +99,10 @@ modules:
       radius_scale: 1.0
       clash_cutoff: 0.75
       ignore_types:
-      - hydrogens
-      - protein
-      - inorganic_cofactors
-      - waters
+        - hydrogens
+        - protein
+        - inorganic_cofactors
+        - waters
       max_distance: 5.0
     chosen_binary_test_output:
       - no_clashes
@@ -116,10 +116,10 @@ modules:
       radius_scale: 1.0
       clash_cutoff: 0.75
       ignore_types:
-      - hydrogens
-      - protein
-      - organic_cofactors
-      - waters
+        - hydrogens
+        - protein
+        - organic_cofactors
+        - waters
       max_distance: 5.0
     chosen_binary_test_output:
       - no_clashes
@@ -133,10 +133,10 @@ modules:
       radius_scale: 1.0
       clash_cutoff: 0.75
       ignore_types:
-      - hydrogens
-      - protein
-      - organic_cofactors
-      - inorganic_cofactors
+        - hydrogens
+        - protein
+        - organic_cofactors
+        - inorganic_cofactors
       max_distance: 5.0
     chosen_binary_test_output:
       - no_clashes
@@ -149,10 +149,10 @@ modules:
       clash_cutoff: 0.075
       vdw_scale: 0.8
       ignore_types:
-      - hydrogens
-      - organic_cofactors
-      - inorganic_cofactors
-      - waters
+        - hydrogens
+        - organic_cofactors
+        - inorganic_cofactors
+        - waters
     chosen_binary_test_output:
       - no_volume_clash
     rename_outputs:
@@ -165,10 +165,10 @@ modules:
       clash_cutoff: 0.075
       vdw_scale: 0.8
       ignore_types:
-      - hydrogens
-      - protein
-      - inorganic_cofactors
-      - waters
+        - hydrogens
+        - protein
+        - inorganic_cofactors
+        - waters
     chosen_binary_test_output:
       - no_volume_clash
     rename_outputs:
@@ -181,10 +181,10 @@ modules:
       clash_cutoff: 0.075
       vdw_scale: 0.5
       ignore_types:
-      - hydrogens
-      - protein
-      - organic_cofactors
-      - waters
+        - hydrogens
+        - protein
+        - organic_cofactors
+        - waters
     chosen_binary_test_output:
       - no_volume_clash
     rename_outputs:
@@ -197,10 +197,10 @@ modules:
       clash_cutoff: 0.075
       vdw_scale: 0.5
       ignore_types:
-      - hydrogens
-      - protein
-      - organic_cofactors
-      - waters
+        - hydrogens
+        - protein
+        - organic_cofactors
+        - inorganic_cofactors
     chosen_binary_test_output:
       - no_volume_clash
     rename_outputs:

diff --git a/posebusters/config/redock.yml b/posebusters/config/redock.yml
@@ -97,10 +97,10 @@ modules:
       radius_scale: 1.0
       clash_cutoff: 0.75
       ignore_types:
-      - hydrogens
-      - organic_cofactors
-      - inorganic_cofactors
-      - waters
+        - hydrogens
+        - organic_cofactors
+        - inorganic_cofactors
+        - waters
       max_distance: 5.0
     chosen_binary_test_output:
       - not_too_far_away
@@ -116,10 +116,10 @@ modules:
       radius_scale: 1.0
       clash_cutoff: 0.75
       ignore_types:
-      - hydrogens
-      - protein
-      - inorganic_cofactors
-      - waters
+        - hydrogens
+        - protein
+        - inorganic_cofactors
+        - waters
       max_distance: 5.0
     chosen_binary_test_output:
       - no_clashes
@@ -133,10 +133,10 @@ modules:
       radius_scale: 1.0
       clash_cutoff: 0.75
       ignore_types:
-      - hydrogens
-      - protein
-      - organic_cofactors
-      - waters
+        - hydrogens
+        - protein
+        - organic_cofactors
+        - waters
       max_distance: 5.0
     chosen_binary_test_output:
       - no_clashes
@@ -150,10 +150,10 @@ modules:
       radius_scale: 1.0
       clash_cutoff: 0.75
       ignore_types:
-      - hydrogens
-      - protein
-      - organic_cofactors
-      - inorganic_cofactors
+        - hydrogens
+        - protein
+        - organic_cofactors
+        - inorganic_cofactors
       max_distance: 5.0
     chosen_binary_test_output:
       - no_clashes
@@ -166,10 +166,10 @@ modules:
       clash_cutoff: 0.075
       vdw_scale: 0.8
       ignore_types:
-      - hydrogens
-      - organic_cofactors
-      - inorganic_cofactors
-      - waters
+        - hydrogens
+        - organic_cofactors
+        - inorganic_cofactors
+        - waters
     chosen_binary_test_output:
       - no_volume_clash
     rename_outputs:
@@ -182,10 +182,10 @@ modules:
       clash_cutoff: 0.075
       vdw_scale: 0.8
       ignore_types:
-      - hydrogens
-      - protein
-      - inorganic_cofactors
-      - waters
+        - hydrogens
+        - protein
+        - inorganic_cofactors
+        - waters
     chosen_binary_test_output:
       - no_volume_clash
     rename_outputs:
@@ -198,10 +198,10 @@ modules:
       clash_cutoff: 0.075
       vdw_scale: 0.5
       ignore_types:
-      - hydrogens
-      - protein
-      - organic_cofactors
-      - waters
+        - hydrogens
+        - protein
+        - organic_cofactors
+        - waters
     chosen_binary_test_output:
       - no_volume_clash
     rename_outputs:
@@ -214,10 +214,10 @@ modules:
       clash_cutoff: 0.075
       vdw_scale: 0.5
       ignore_types:
-      - hydrogens
-      - protein
-      - organic_cofactors
-      - waters
+        - hydrogens
+        - protein
+        - organic_cofactors
+        - inorganic_cofactors
     chosen_binary_test_output:
       - no_volume_clash
     rename_outputs: