Hugging Face's logo

Spaces:
RMeli
/
gnina-torch
Running

App Files Community
Rocco Meli commited on
Commit
4fa0aec
·
1 Parent(s): 16c0ff2

fix some typos in md

Browse files
Files changed (4) hide show
  1. 1cbr_ligand.sdf +119 -0
  2. 1cbr_protein.pdb +0 -0
  3. app.py +2 -2
  4. 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. Poewerd by [gnina-torch]"
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/4w52d_6apeph.pdb /tmp/4w52_B_BNZ9h06xhcz.sdf
 
1
+ /tmp/1cbr_proteinbz3bijxa.pdb /tmp/1cbr_ligand82qvttie.sdf