|
1
|
1 {
|
|
|
2 "a_galaxy_workflow": "true",
|
|
|
3 "annotation": "",
|
|
|
4 "format-version": "0.1",
|
|
|
5 "name": "IMGDock, unparallelized",
|
|
|
6 "steps": {
|
|
|
7 "0": {
|
|
|
8 "annotation": "",
|
|
|
9 "id": 0,
|
|
|
10 "input_connections": {},
|
|
|
11 "inputs": [
|
|
|
12 {
|
|
|
13 "description": "",
|
|
|
14 "name": "Receptor"
|
|
|
15 }
|
|
|
16 ],
|
|
|
17 "name": "Input dataset",
|
|
|
18 "outputs": [],
|
|
|
19 "position": {
|
|
|
20 "left": 200,
|
|
|
21 "top": 132
|
|
|
22 },
|
|
|
23 "tool_errors": null,
|
|
|
24 "tool_id": null,
|
|
|
25 "tool_state": "{\"name\": \"Receptor\"}",
|
|
|
26 "tool_version": null,
|
|
|
27 "type": "data_input",
|
|
|
28 "user_outputs": []
|
|
|
29 },
|
|
|
30 "1": {
|
|
|
31 "annotation": "",
|
|
|
32 "id": 1,
|
|
|
33 "input_connections": {},
|
|
|
34 "inputs": [
|
|
|
35 {
|
|
|
36 "description": "",
|
|
|
37 "name": "Reference ligand"
|
|
|
38 }
|
|
|
39 ],
|
|
|
40 "name": "Input dataset",
|
|
|
41 "outputs": [],
|
|
|
42 "position": {
|
|
|
43 "left": 204,
|
|
|
44 "top": 209
|
|
|
45 },
|
|
|
46 "tool_errors": null,
|
|
|
47 "tool_id": null,
|
|
|
48 "tool_state": "{\"name\": \"Reference ligand\"}",
|
|
|
49 "tool_version": null,
|
|
|
50 "type": "data_input",
|
|
|
51 "user_outputs": []
|
|
|
52 },
|
|
|
53 "2": {
|
|
|
54 "annotation": "",
|
|
|
55 "id": 2,
|
|
|
56 "input_connections": {},
|
|
|
57 "inputs": [
|
|
|
58 {
|
|
|
59 "description": "",
|
|
|
60 "name": "ScoreGrid file"
|
|
|
61 }
|
|
|
62 ],
|
|
|
63 "name": "Input dataset",
|
|
|
64 "outputs": [],
|
|
|
65 "position": {
|
|
|
66 "left": 204,
|
|
|
67 "top": 296
|
|
|
68 },
|
|
|
69 "tool_errors": null,
|
|
|
70 "tool_id": null,
|
|
|
71 "tool_state": "{\"name\": \"ScoreGrid file\"}",
|
|
|
72 "tool_version": null,
|
|
|
73 "type": "data_input",
|
|
|
74 "user_outputs": []
|
|
|
75 },
|
|
|
76 "3": {
|
|
|
77 "annotation": "",
|
|
|
78 "id": 3,
|
|
|
79 "input_connections": {},
|
|
|
80 "inputs": [
|
|
|
81 {
|
|
|
82 "description": "",
|
|
|
83 "name": "Configuration file (optional)"
|
|
|
84 }
|
|
|
85 ],
|
|
|
86 "name": "Input dataset",
|
|
|
87 "outputs": [],
|
|
|
88 "position": {
|
|
|
89 "left": 203,
|
|
|
90 "top": 383
|
|
|
91 },
|
|
|
92 "tool_errors": null,
|
|
|
93 "tool_id": null,
|
|
|
94 "tool_state": "{\"name\": \"Configuration file (optional)\"}",
|
|
|
95 "tool_version": null,
|
|
|
96 "type": "data_input",
|
|
|
97 "user_outputs": []
|
|
|
98 },
|
|
|
99 "4": {
|
|
|
100 "annotation": "",
|
|
|
101 "id": 4,
|
|
|
102 "input_connections": {},
|
|
|
103 "inputs": [],
|
|
|
104 "name": "Ligand3DGenerator",
|
|
|
105 "outputs": [
|
|
|
106 {
|
|
|
107 "name": "o",
|
|
|
108 "type": "mol2/sdf/drf"
|
|
|
109 }
|
|
|
110 ],
|
|
|
111 "position": {
|
|
|
112 "left": 413.5,
|
|
|
113 "top": 373
|
|
|
114 },
|
|
|
115 "tool_errors": null,
|
|
|
116 "tool_id": "ligand3dgenerator",
|
|
|
117 "tool_state": "{\"i\": \"null\", \"rm\": \"\\\"False\\\"\", \"ph\": \"\\\"7.0\\\"\", \"__page__\": 0}",
|
|
|
118 "tool_version": "1.1",
|
|
|
119 "type": "tool",
|
|
|
120 "user_outputs": []
|
|
|
121 },
|
|
|
122 "5": {
|
|
|
123 "annotation": "",
|
|
|
124 "id": 5,
|
|
|
125 "input_connections": {
|
|
|
126 "i": {
|
|
|
127 "id": 4,
|
|
|
128 "output_name": "o"
|
|
|
129 }
|
|
|
130 },
|
|
|
131 "inputs": [],
|
|
|
132 "name": "LigCheck",
|
|
|
133 "outputs": [
|
|
|
134 {
|
|
|
135 "name": "o",
|
|
|
136 "type": "mol2/sdf/drf"
|
|
|
137 }
|
|
|
138 ],
|
|
|
139 "position": {
|
|
|
140 "left": 654,
|
|
|
141 "top": 370
|
|
|
142 },
|
|
|
143 "tool_errors": null,
|
|
|
144 "tool_id": "ligcheck",
|
|
|
145 "tool_state": "{\"__page__\": 0, \"nc\": \"\\\"False\\\"\", \"i\": \"null\", \"ut\": \"\\\"True\\\"\", \"ef\": \"\\\"0.5\\\"\", \"rm\": \"\\\"True\\\"\", \"ri\": \"\\\"True\\\"\"}",
|
|
|
146 "tool_version": "1.1",
|
|
|
147 "type": "tool",
|
|
|
148 "user_outputs": []
|
|
|
149 },
|
|
|
150 "6": {
|
|
|
151 "annotation": "",
|
|
|
152 "id": 6,
|
|
|
153 "input_connections": {
|
|
|
154 "grd": {
|
|
|
155 "id": 2,
|
|
|
156 "output_name": "output"
|
|
|
157 },
|
|
|
158 "i": {
|
|
|
159 "id": 5,
|
|
|
160 "output_name": "o"
|
|
|
161 },
|
|
|
162 "ini": {
|
|
|
163 "id": 3,
|
|
|
164 "output_name": "output"
|
|
|
165 },
|
|
|
166 "rec": {
|
|
|
167 "id": 0,
|
|
|
168 "output_name": "output"
|
|
|
169 },
|
|
|
170 "rl": {
|
|
|
171 "id": 1,
|
|
|
172 "output_name": "output"
|
|
|
173 }
|
|
|
174 },
|
|
|
175 "inputs": [],
|
|
|
176 "name": "IMGDock",
|
|
|
177 "outputs": [
|
|
|
178 {
|
|
|
179 "name": "o",
|
|
|
180 "type": "mol2/sdf/drf"
|
|
|
181 }
|
|
|
182 ],
|
|
|
183 "position": {
|
|
|
184 "left": 871,
|
|
|
185 "top": 368
|
|
|
186 },
|
|
|
187 "tool_errors": null,
|
|
|
188 "tool_id": "imeedydock",
|
|
|
189 "tool_state": "{\"__page__\": 0, \"i\": \"null\", \"grd\": \"null\", \"ini\": \"null\", \"rm\": \"\\\"True\\\"\", \"rl\": \"null\", \"rec\": \"null\"}",
|
|
|
190 "tool_version": "1.1",
|
|
|
191 "type": "tool",
|
|
|
192 "user_outputs": []
|
|
|
193 },
|
|
|
194 "7": {
|
|
|
195 "annotation": "",
|
|
|
196 "id": 7,
|
|
|
197 "input_connections": {
|
|
|
198 "series_i_0|i": {
|
|
|
199 "id": 6,
|
|
|
200 "output_name": "o"
|
|
|
201 }
|
|
|
202 },
|
|
|
203 "inputs": [],
|
|
|
204 "name": "DockResultMerger",
|
|
|
205 "outputs": [
|
|
|
206 {
|
|
|
207 "name": "o",
|
|
|
208 "type": "mol2/sdf/drf"
|
|
|
209 }
|
|
|
210 ],
|
|
|
211 "position": {
|
|
|
212 "left": 1095.5,
|
|
|
213 "top": 431
|
|
|
214 },
|
|
|
215 "tool_errors": null,
|
|
|
216 "tool_id": "dockresultmerger",
|
|
|
217 "tool_state": "{\"__page__\": 0, \"min\": \"\\\"\\\"\", \"max\": \"\\\"\\\"\", \"k\": \"\\\"\\\"\", \"score\": \"\\\"score\\\"\", \"series_i\": \"[{\\\"i\\\": null, \\\"__index__\\\": 0}]\", \"rm\": \"\\\"False\\\"\"}",
|
|
|
218 "tool_version": "1.1",
|
|
|
219 "type": "tool",
|
|
|
220 "user_outputs": []
|
|
|
221 }
|
|
|
222 }
|
|
|
223 } |
