RosettaCommons / RosettaCommons/RFdiffusion
Incorrect output pdb format after binder design on Colab notebook
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 3.1k
- Forks
- 644
- PR merge metrics
- No merged PRs in 30d
Description
Hi
I'm using the Colab implementation of the generative pipeline. I input a protein-protein complex pdb file (chains E and A), asking to design a binder to chain E on defined hotspots. The RFDiffusion pdb outputs seem to have a single chain composed of the old chain E and the correctly designed new binder. In addition, the indexing seems to have an issue such thah if I use PyMol or UGENE to highlight the first few amminoacids, it select the first few in chain E and the binder at the same time, like they are overlapping in some way, while if I select the last few, nothing is selected (see attached screenshot where I selected the first 15 amminoacids on the only chain existing).
Might this be caused by the way the 'contigs' parameter is passed? If I input in the notebook something like E333-526:50-70, the contigs map generated is 'contigmap.contigs=[E333-526 51-51]' as printed before RFDiffusion is run. The same happens if I try to pass E333-526/0:50-70. I would expect, from the example scripts, to need something like 'contigmap.contigs=[E333-526/0 51-51]' or am I missing something?
Thank you.
Contributor guide
No contributing guide indexed for this repository
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with the Colab implementation of the generative pipeline and trace how the notebook converts the entered contigs into the printed contigmap.contigs value before RFdiffusion runs. Compare the resulting PDB chain and residue indexing with the requested E333-526 binder design and the example contig syntax; done means the output preserves distinct chains and correct residue selection.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- bioinformatics, machine-learning
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100