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jwohlwend
Official repository for the Boltz biomolecular interaction models
the slack join link is no longer active, thanks in advance for the update :)
Hello, I had a fully end-to-end working "predict" pipeline with the last boltz 1.0. I upgraded to boltz 2.0.2 today, deleted the `.boltz` cache, recreated the environment from scratch, installed...
I am trying to provide the specific databases and mmseq script necessary for running msa on an actual mounted drive. First, it appears that in each output's ./msa/_unpaired_tmp_env folder, there...
While poking around the repo I noticed the tests were broken, so I fixed them. While I was at it, I also replaced the deprecated os.path with pathlib.Path for file...
When trying to use `contact` constraints as described [here](https://github.com/jwohlwend/boltz/blob/main/docs/prediction.md) I get the following error: ``` File "/usr/local/micromamba/envs/boltz/lib/python3.11/site-packages/boltz/main.py", line 499, in process_input target = parse_yaml(path, ccd, mol_dir, boltz2) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/local/micromamba/envs/boltz/lib/python3.11/site-packages/boltz/data/parse/yaml.py",...
# AF-sample2 MSA Masking Congratulations on the Boltz-2 release — it’s a great milestone! Building on that success, this PR adds AF-sample2-style random MSA masking to help Boltz explore alternative...
I am attempting to run the `pocket.yaml` config [here](https://github.com/jwohlwend/boltz/blob/main/examples/pocket.yaml) but it fails with lots of: ``` Featurizer failed on test with error argument of type 'int' is not iterable. Skipping....
Hi developers, I'm not sure if this is an issue of our cluster or something boltz specific. I used to be able to run multiple sequences in batch, but started...
Hello, thank you for the wonderful tool! Sometimes I need to run Boltz-1 in a CPU-only environment where GPU is not available. With previous versions of Boltz-1 I used **"--accelerator...
Currently working only with smiles. The steps are: 1. Compute the smiles molecule 2. Load the 3D conformer from the file 3. Align the molecules 4. Copy the metadata for...
