nan value filled SDF files being produced by DiffDock
KeaunAmani opened this issue · 1 comments
KeaunAmani commented
For some reason the new DiffDock will randomly produce output SDF files like the one below and not report any errors in the process.
RDKit 3D
15 14 0 0 0 0 0 0 0 0999 V2000
nan nan nan N 0 0 0 0 0 0 0 0 0 0 0 0
nan nan nan C 0 0 0 0 0 0 0 0 0 0 0 0
nan nan nan C 0 0 0 0 0 0 0 0 0 0 0 0
nan nan nan N 0 0 0 0 0 0 0 0 0 0 0 0
nan nan nan C 0 0 0 0 0 0 0 0 0 0 0 0
nan nan nan C 0 0 0 0 0 0 0 0 0 0 0 0
nan nan nan C 0 0 0 0 0 0 0 0 0 0 0 0
nan nan nan C 0 0 0 0 0 0 0 0 0 0 0 0
nan nan nan C 0 0 0 0 0 0 0 0 0 0 0 0
nan nan nan C 0 0 0 0 0 0 0 0 0 0 0 0
nan nan nan N 0 0 0 0 0 0 0 0 0 0 0 0
nan nan nan C 0 0 0 0 0 0 0 0 0 0 0 0
nan nan nan N 0 0 0 0 0 0 0 0 0 0 0 0
nan nan nan Cl 0 0 0 0 0 0 0 0 0 0 0 0
nan nan nan Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
6 11 1 0
11 12 2 0
2 13 2 0
12 4 1 0
10 5 1 0
M END
$$$$
asarigun commented
I also got something like that which has a confidence score of -1000!