jscgh
### Description of feature Add [Chai-1](https://github.com/chaidiscovery/chai-lab) to the pipeline. >Chai-1 is a multi-modal foundation model for molecular structure prediction that performs at the state-of-the-art across a variety of benchmarks. Chai-1...
### Description of the bug I might be missing something, but in the following lines: ``` awk '{print \$6"\\t"\$11}' ranked_0.pdb | uniq > ranked_0_plddt.tsv for i in 1 2 3...
Hopper architecture GPUs (H100, H200) are not supported: Error: > gpu_resources.cc:106] The GPU compute capability in your current machine is 90, which is not supported by Paddle, it is recommended...
Introduces containerisation support for the HelixFold3 protein folding app by adding Docker and Singularity/Apptainer build files, along with a new Conda environment specification. The changes enable reproducible builds and easier...
- mmseqs_colabfoldsearch and colabfold_batch now have separate Dockerfiles - The mmseqs_colabfoldsearch image is now much slimmer, useful when pulling for non colabfold_batch modes e.g. Boltz - The colabfold_batch image size...
New miniDBs which work for multimer tests: https://drive.google.com/file/d/10Mjt2qF1besqa7KCxRXF5YZ6nZAzt1XF/ ### Description of the bug The current miniDBs for ColabFold are missing parts required for multimer runs. ### Command used and terminal...
### Goal: Ensure proteinfold outputs all required files for downstream processes without superfluous outputs. ### Task: Review the output files for each mode: - [ ] AlphaFold2 - [ ]...
https://github.com/nf-core/proteinfold/blob/024aeb706db57968ed8c70e903b741f91a7d017a/conf/modules_alphafold2.config#L53 The current pattern in the publishDir configuration matches all files with a dot in their name, regardless of extension or relevance. This leads to overmatching, e.g. publishing monomer directories...
### Description of the bug Versions of container contents are not captured by nf-tests. This occurs for any version information that is retrieved from the software itself (e.g., running a...