Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

nan value filled SDF files being produced by DiffDock #208

Open
KeaunAmani opened this issue Mar 25, 2024 · 1 comment
Open

nan value filled SDF files being produced by DiffDock #208

KeaunAmani opened this issue Mar 25, 2024 · 1 comment

Comments

@KeaunAmani
Copy link

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
Copy link

I also got something like that which has a confidence score of -1000!

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants