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Hey Lukas,
me again, this time with an enhancement proposal.
I noticed that for small molecules, like many molecules in the stk documentation, the default zoom for moldoc works very well to dis…
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Dear authors, thanks for this paper.
Could you clarify a bit more about what could caused the "antibody–antigen complexes sourced from the three resources are complementary, and no resource can fu…
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Le JavaScript nous offre la possibilité de pouvoir faire des choses simples ou complexes en utilisant ce qu'on appelle des opérateurs.
Notamment pour faire :
1. Des opérations arithmétiques
2. D…
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Hi,
thank you very much for the great work in providing the tmQM and the tmQMg, they are great to have! I was wondering if it would be possible to provide the pre-trained GNNs. I would like to use …
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Hello,
I am working on molecular dynamics (MD) simulations of protein complexes and would like to use OpenMM for my studies. Could you please provide guidance or an example workflow for:
1. Prep…
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Thanks for such a great tool, I am just curious to know that will we be able to predict Protein- DNA complexes with combfold.
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I am getting the following error when trying to predict protein complexes. It only happens sometimes, especially when trying to sample a lot.
Featurizer failed on {file_name} with error index 45465…
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This _may_ be the same problem as #26798, but I figured I should report it just in case. Given matrices _X_ and _B_ (not necessarily square), I'd like to find a unitary matrix _U_ such that _UX=B_. …
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## Expected Behavior
Thanks for your amazing tool! I want to obtain clustering results for a set of protein complex structures, not the clustering results of each chain within the protein complexes.
…
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If die at the last attempt because of OOM error -> report this complex in the final report and proceed with analysis.