Spaces:
Sleeping
Sleeping
Rocco Meli
commited on
Commit
·
4fa0aec
1
Parent(s):
16c0ff2
fix some typos in md
Browse files- 1cbr_ligand.sdf +119 -0
- 1cbr_protein.pdb +0 -0
- app.py +2 -2
- data.in +1 -1
1cbr_ligand.sdf
ADDED
@@ -0,0 +1,119 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
1cbr_ligand
|
2 |
+
|
3 |
+
Created by X-TOOL on Fri Nov 18 12:01:53 2016
|
4 |
+
49 49 0 0 0 0 0 0 0 0999 V2000
|
5 |
+
5.0920 2.4270 -10.7940 C 0 0 0 1 0 4
|
6 |
+
6.0790 1.2390 -10.8790 C 0 0 0 3 0 4
|
7 |
+
7.4570 1.5880 -11.3400 C 0 0 0 3 0 4
|
8 |
+
8.1090 2.6160 -10.4790 C 0 0 0 3 0 4
|
9 |
+
7.1710 3.7700 -10.1040 C 0 0 0 1 0 3
|
10 |
+
5.8090 3.6640 -10.1590 C 0 0 0 1 0 3
|
11 |
+
4.8670 4.7410 -9.7870 C 0 0 0 2 0 3
|
12 |
+
5.0090 5.6850 -8.8490 C 0 0 0 2 0 3
|
13 |
+
4.0490 6.7120 -8.5120 C 0 0 0 1 0 3
|
14 |
+
4.3830 7.6020 -7.5550 C 0 0 0 2 0 3
|
15 |
+
3.5130 8.6700 -7.1050 C 0 0 0 2 0 3
|
16 |
+
3.9620 9.5090 -6.1670 C 0 0 0 2 0 3
|
17 |
+
3.1640 10.5920 -5.6370 C 0 0 0 1 0 3
|
18 |
+
3.7030 11.3990 -4.6890 C 0 0 0 2 0 3
|
19 |
+
3.0710 12.5430 -4.0160 C 0 5 0 1 0 3
|
20 |
+
3.9070 2.0000 -9.9190 C 0 0 0 4 0 4
|
21 |
+
4.5820 2.7980 -12.2130 C 0 0 0 4 0 4
|
22 |
+
7.9800 4.9390 -9.5360 C 0 0 0 4 0 4
|
23 |
+
2.7160 6.8010 -9.2660 C 0 0 0 4 0 4
|
24 |
+
1.7300 10.7780 -6.1620 C 0 0 0 4 0 4
|
25 |
+
2.5240 13.4330 -4.7040 O 0 0 0 1 0 1
|
26 |
+
3.0900 12.6020 -2.7660 O 0 0 0 1 0 1
|
27 |
+
5.6628 0.5003 -11.5797 H 0 0 0 1 0 1
|
28 |
+
6.1586 0.7905 -9.8778 H 0 0 0 1 0 1
|
29 |
+
7.3965 1.9765 -12.3673 H 0 0 0 1 0 1
|
30 |
+
8.0733 0.6769 -11.3282 H 0 0 0 1 0 1
|
31 |
+
8.9730 3.0290 -11.0202 H 0 0 0 1 0 1
|
32 |
+
8.4536 2.1305 -9.5541 H 0 0 0 1 0 1
|
33 |
+
3.9353 4.7700 -10.3501 H 0 0 0 1 0 1
|
34 |
+
5.9398 5.6789 -8.2837 H 0 0 0 1 0 1
|
35 |
+
5.3651 7.5126 -7.0930 H 0 0 0 1 0 1
|
36 |
+
2.5140 8.7864 -7.5226 H 0 0 0 1 0 1
|
37 |
+
4.9725 9.3712 -5.7852 H 0 0 0 1 0 1
|
38 |
+
4.7256 11.1723 -4.3911 H 0 0 0 1 0 1
|
39 |
+
3.1893 2.8302 -9.8432 H 0 0 0 1 0 1
|
40 |
+
4.2693 1.7357 -8.9146 H 0 0 0 1 0 1
|
41 |
+
3.4124 1.1280 -10.3717 H 0 0 0 1 0 1
|
42 |
+
5.4325 3.1041 -12.8399 H 0 0 0 1 0 1
|
43 |
+
3.8636 3.6277 -12.1392 H 0 0 0 1 0 1
|
44 |
+
4.0887 1.9250 -12.6652 H 0 0 0 1 0 1
|
45 |
+
7.2992 5.7611 -9.2702 H 0 0 0 1 0 1
|
46 |
+
8.6994 5.2884 -10.2913 H 0 0 0 1 0 1
|
47 |
+
8.5226 4.6076 -8.6384 H 0 0 0 1 0 1
|
48 |
+
2.6523 5.9808 -9.9962 H 0 0 0 1 0 1
|
49 |
+
2.6558 7.7653 -9.7917 H 0 0 0 1 0 1
|
50 |
+
1.8841 6.7206 -8.5508 H 0 0 0 1 0 1
|
51 |
+
1.5151 10.0113 -6.9209 H 0 0 0 1 0 1
|
52 |
+
1.6308 11.7769 -6.6117 H 0 0 0 1 0 1
|
53 |
+
1.0187 10.6787 -5.3288 H 0 0 0 1 0 1
|
54 |
+
1 2 1 0 0 1
|
55 |
+
1 6 1 0 0 1
|
56 |
+
1 16 1 0 0 2
|
57 |
+
1 17 1 0 0 2
|
58 |
+
2 3 1 0 0 1
|
59 |
+
3 4 1 0 0 1
|
60 |
+
4 5 1 0 0 1
|
61 |
+
5 6 2 0 0 1
|
62 |
+
5 18 1 0 0 2
|
63 |
+
6 7 1 0 0 2
|
64 |
+
7 8 2 0 0 2
|
65 |
+
8 9 1 0 0 2
|
66 |
+
9 10 2 0 0 2
|
67 |
+
9 19 1 0 0 2
|
68 |
+
10 11 1 0 0 2
|
69 |
+
11 12 2 0 0 2
|
70 |
+
12 13 1 0 0 2
|
71 |
+
13 14 2 0 0 2
|
72 |
+
13 20 1 0 0 2
|
73 |
+
14 15 1 0 0 2
|
74 |
+
15 21 2 0 0 2
|
75 |
+
15 22 2 0 0 2
|
76 |
+
2 23 1 0 0 2
|
77 |
+
2 24 1 0 0 2
|
78 |
+
3 25 1 0 0 2
|
79 |
+
3 26 1 0 0 2
|
80 |
+
4 27 1 0 0 2
|
81 |
+
4 28 1 0 0 2
|
82 |
+
7 29 1 0 0 2
|
83 |
+
8 30 1 0 0 2
|
84 |
+
10 31 1 0 0 2
|
85 |
+
11 32 1 0 0 2
|
86 |
+
12 33 1 0 0 2
|
87 |
+
14 34 1 0 0 2
|
88 |
+
16 35 1 0 0 2
|
89 |
+
16 36 1 0 0 2
|
90 |
+
16 37 1 0 0 2
|
91 |
+
17 38 1 0 0 2
|
92 |
+
17 39 1 0 0 2
|
93 |
+
17 40 1 0 0 2
|
94 |
+
18 41 1 0 0 2
|
95 |
+
18 42 1 0 0 2
|
96 |
+
18 43 1 0 0 2
|
97 |
+
19 44 1 0 0 2
|
98 |
+
19 45 1 0 0 2
|
99 |
+
19 46 1 0 0 2
|
100 |
+
20 47 1 0 0 2
|
101 |
+
20 48 1 0 0 2
|
102 |
+
20 49 1 0 0 2
|
103 |
+
M END
|
104 |
+
> <MOLECULAR_FORMULA>
|
105 |
+
C20H27O2
|
106 |
+
|
107 |
+
> <MOLECULAR_WEIGHT>
|
108 |
+
299.2
|
109 |
+
|
110 |
+
> <NUM_HB_ATOMS>
|
111 |
+
2
|
112 |
+
|
113 |
+
> <NUM_ROTOR>
|
114 |
+
0
|
115 |
+
|
116 |
+
> <XLOGP2>
|
117 |
+
3.40
|
118 |
+
|
119 |
+
$$$$
|
1cbr_protein.pdb
ADDED
The diff for this file is too large to render.
See raw diff
|
|
app.py
CHANGED
@@ -202,7 +202,7 @@ if __name__ == "__main__":
|
|
202 |
gr.Markdown("# Gnina-Torch")
|
203 |
gr.Markdown(
|
204 |
"Score your protein-ligand compex and predict the binding affinity with [Gnina]"
|
205 |
-
+ "(https://github.com/gnina/gnina)'s scoring function.
|
206 |
+ "(https://github.com/RMeli/gnina-torch), a PyTorch implementation of Gnina's"
|
207 |
+ " scoring function."
|
208 |
)
|
@@ -210,7 +210,7 @@ if __name__ == "__main__":
|
|
210 |
gr.Markdown("## Protein and Ligand")
|
211 |
gr.Markdown(
|
212 |
"Upload your protein and ligand files in PDB and SDF format, respectively."
|
213 |
-
+ "Optionally, you can visualise the protein, the ligand, and the"
|
214 |
+ "protein-ligand complex."
|
215 |
)
|
216 |
with gr.Row():
|
|
|
202 |
gr.Markdown("# Gnina-Torch")
|
203 |
gr.Markdown(
|
204 |
"Score your protein-ligand compex and predict the binding affinity with [Gnina]"
|
205 |
+
+ "(https://github.com/gnina/gnina)'s scoring function. Powered by [gnina-torch]"
|
206 |
+ "(https://github.com/RMeli/gnina-torch), a PyTorch implementation of Gnina's"
|
207 |
+ " scoring function."
|
208 |
)
|
|
|
210 |
gr.Markdown("## Protein and Ligand")
|
211 |
gr.Markdown(
|
212 |
"Upload your protein and ligand files in PDB and SDF format, respectively."
|
213 |
+
+ " Optionally, you can visualise the protein, the ligand, and the"
|
214 |
+ "protein-ligand complex."
|
215 |
)
|
216 |
with gr.Row():
|
data.in
CHANGED
@@ -1 +1 @@
|
|
1 |
-
/tmp/
|
|
|
1 |
+
/tmp/1cbr_proteinbz3bijxa.pdb /tmp/1cbr_ligand82qvttie.sdf
|