JeffSHF / ColabDock

Code for ColabDock paper
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Error after the recent bug fix #19

Closed s-kyungyong closed 8 months ago

s-kyungyong commented 9 months ago

Hello,

After the recent bug fix, I started getting the following error message:


restraints:
    1v1 restraints:
        [[191, 535], [191, 538], [304, 531], [384, 529], [384, 531]]
    no 1vN restraints provided.
    no MvN restraints provided.
    no repulsive restraints provided.

Optimization losses include:
    1v1 restraint loss, distogram loss, pLDDT, and ipAE.

Chain weights:
    A:0.95  B:0.95  

Start optimization
---------------------------------------------------------------------------
KeyError                                  Traceback (most recent call last)
[<ipython-input-9-5b6f3284c3e9>](https://localhost:8080/#) in <cell line: 158>()
    156 print(print_str)
    157 print('\nStart optimization')
--> 158 dock_model.dock_rank()

3 frames
[/usr/local/lib/python3.10/dist-packages/colabdesign/af/inputs.py](https://localhost:8080/#) in _update_template(self, inputs, opt, key)
     68 
     69       if self._args["rm_template_seq"]:
---> 70         inputs['template_all_atom_masks'] = inputs['template_all_atom_masks'].at[:,:,5:].set(0)
     71     else:
     72       # define template features

KeyError: 'template_all_atom_masks'

My input structures and parameters previously worked. Do you have any guess what may be causing this?

JeffSHF commented 9 months ago

Hi. Sorry for the inconvenience. I have fixed this bug, please rerun the notebook on the Colab. Thanks!

s-kyungyong commented 8 months ago

Thank you. It works now!