Create chebi_lite.sdf and chebi_lite_3_stars.sdf files
Create chebi_lite.sdf
and chebi_litel_3_stars.sdf
. Lite variant has id
, name
, star
and molfile
. 2 and 3 stars have to be included in chebi_lite.sdf
, 3 stars only in chebi_litel_3_stars.sdf
. A sample of these files:
Marvin 01211310252D
22 24 0 0 0 0 999 V2000
-2.8644 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8656 -1.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1509 -1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4343 -1.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7192 -1.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 -1.1092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0064 -0.2809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7260 0.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7066 0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 -0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1336 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1315 0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4109 1.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7014 0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8489 -0.2755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8438 1.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7124 -1.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 -2.3552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5788 0.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0064 0.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
1 21 1 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 20 1 0 0 0 0
3 6 2 0 0 0 0
5 4 2 0 0 0 0
5 10 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 19 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 1 0 0 0
16 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 17 1 0 0 0 0
13 14 2 0 0 0 0
14 18 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
M END
> <ChEBI ID>
CHEBI:90
> <ChEBI Name>
(-)-epicatechin
> <Star>
3
$$$$