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JeffSHF / ColabDock

Code for ColabDock paper
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Index changing in colab version #15

Closed s-kyungyong closed 9 months ago

s-kyungyong commented 11 months ago

Hello,

In the colab version of ColabDock, I used [[122,541],[303,530],[167,534]] as rest_1v1 while other restrains are set to None. When the prediction starts to run, this is printed out:

restraints:
    1v1 restraints:
        [[122, 541], [541, 303], [303, 530]]
    no 1vN restraints provided.
    no MvN restraints provided.
    no repulsive restraints provided.

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

Start optimization

When the same parameters are used for the local version of ColabDock, the following is printed:

restraints:
        1v1 restraints:
                [[122, 541], [303, 530], [167, 534]]
        no 1vN restraints provided.
        no MvN restraints provided.
        no repulsive restraints provided.

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

Start optimization

Is the 1v1 restraints actually chaning in the colab version? Thanks!

JeffSHF commented 11 months ago

Sorry for the late reply. There's a bug in parsing 1v1 restraints in the colab version. It has been fixed. Thanks for the bug reporting!