boltz
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jwohlwend
Official repository for the Boltz biomolecular interaction models
Hello, Thanks for the amazing tool. I'm struggling to understand if RNA contacts can be enforced ? All examples are on protein contacts (if I'm not mistaken). I created the...
The conformations of my ligand pridict by boltz-2 is strange，What could be the reason? this is the SMILES ：CC(=NC#N)N(C)CC1=CN=C(C=C1)Cl The name of the compound is acetamiprid.
⚙️ Environment We are using an NVIDIA GeForce RTX 5060 Ti with: Driver Version: 576.88 CUDA Version: 12.9 +-----------------------------------------------------------------------------+ | NVIDIA-SMI 575.64.01 Driver Version: 576.88 CUDA Version: 12.9 | |-------------------------------+----------------------+----------------------|...
Hello, [xylotim_1_0_0_001sample65.yaml](https://github.com/user-attachments/files/21801565/xylotim_1_0_0_001sample65.yaml) While running Boltz2 with a .cif template (provided by AlphaFold3), I encountered the following error: File "/home/zamudio/miniconda3/envs/boltz2/lib/python3.12/site-packages/boltz/model/potentials/potentials.py", line 117, in compute_gradient coords = coords[..., ref_atom_index, :] IndexError: index...
Hi, Can boltz run on multiple GPUs ? If so, boltz use all the gpus or we can set which gpus it can use ? For example, if we have...
Thank you for providing the great software. While reading the source code and tweaking the templating mechanism for my own purpose, I found that the current boltz has the problem...
Hi, Thanks the team for developing Boltz2, especially making it open source. I know the community is excited to use it and more importantly validate it against specific cases. I'm...
I'm getting the following error when I try to run the affinity prediction. This is trying to run the example affinity yaml. Other the ligand yaml ran fine. Checking input...
Hi! I am trying to run Boltz-2 from a VM in AWS (not sure if relevant), and no matter what input file I put (examples or my own) the process...
