blob: 84be5165b48b04e1a56214cb3b5132a9fb97496a (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
|
%div.card.bg-light
%div.card-body
%h3 How to use batch prediction
%p
You have two options to format your comma or tab sperated spreadsheet for batch predictions:
%br
%p
%div.row
%div.col-md-6
%strong Option 1:
%br
A spreadsheet with a single column and a header. The header should specify the input format (SMILES or InChI are accepted).
%div.col-md-6
%table.help
%tr.row
%th.col-md-12
SMILES
%tr.row
%td.col-md-12
C1ccccc1NN
%tr.row
%td.col-md-12
Cc1ccc(cc1\N=C=O)/N=C=O
%tr.row
%td.col-md-12
OC(=O)c1ccc(cc1)C(=O)O
%tr.row
%td.col-md-12
="..."
%br
%p
%div.row
%div.col-md-6
%strong Option 2:
%br
A spreadsheet with two columns and a header. The first column may contain an arbitrary ID,
the second column the compound structure (as SMILES or InChI).
The header consists of "ID" followed by the input format (SMILES or InChI).
%div.col-md-6
%table.help
%tr.row
%th.col-md-4
ID
%th.col-md-8
SMILES
%tr.row
%td.col-md-4
2735
%td.col-md-8
C1ccccc1NN
%tr.row
%td.col-md-4
A2
%td.col-md-8
O=C(OCCCC)C1=CC=CC=C1C(OCCCC)=O
%tr.row
%td.col-md-4
82 B-6 304663
%td.col-md-8
CC(C)(C)C1=CC2(C=C(C1=O)C(C)(C)C)CCC(=O)O2
%tr.row
%td.col-md-4
="..."
%td.col-md-8
="..."
%br
|
