Failed job submission

[liekoppp]

Describe the bug
I have encountered an error with the submission of some of the .pdb files we got from molecular docking to the PLIP website. The .pdb files contain ssDNA-protein complex. The molecular docking tool that I used generates 10 different models of the same ssDNA-protein complex. I have no problem running model 1 (which is often named as model_1.pdb) but the some of the succeeding models are not accepted by PLIP. I also encountered the same issues in Google Colab.

To Reproduce
Steps to reproduce the behavior:

1. Go to PLIP website
2. Submit the .pdb file
3. The following prompt appears: "Sorry, your job has been failed for some reason. Please try again or contact us, if the problem still persists."

or

1. Go to PLIP Google Colab
2. Run the chain of commands
3. Upload .pdb file
4. Click start analysis
5. Error in print results. Apparently, no report.txt is generated

Expected behavior
Results should also appear and may have different interactions with model 1.

Screenshots

Desktop (please complete the following information):

• OS: Windows
• Browser: Google Chrome
• Google Chrome Version 149.0.7827.199

Additional context
I am also uploading 3 .pdb files. Both model_2 and model_3 are not accepted by PLIP

model_1.pdb
model_2.pdb
model_3.pdb

[PhiCMS]

Hey,

I checked the files and found a bug within PLIP web that aims to prevent analyzing all models when a PDB file contains multiple. However, that one always tried to analyze the entry starting with "MODEL 1". Since you are submitting files with a "MODEL" entry that is != 1, it does currently produce an error.

Long story short, you can simply set the MODEL line to 1 and get immediate results. If you are using the command-line tool or the Colab, you could as well add --model 2 (must match the uploaded file ) to the executed command. Command variable in Colab is "plip_call".

We will update the tool ASAP, but we need some time for that.