MinsikBae

> I think I found the problem. Sample name is defined here: https://github.com/jwohlwend/boltz/blob/main/src/boltz/data/parse/schema.py#L868 Which should come from the function parameter here: https://github.com/jwohlwend/boltz/blob/main/src/boltz/data/parse/schema.py#L459 But recently someone added this code here: https://github.com/jwohlwend/boltz/blob/main/src/boltz/data/parse/schema.py#L654...

You can input CCD and sdf as well. I have the same situation and requested the review to the developer.

> > You can input CCD and sdf as well. I have the same situation and requested the review to the developer. > > How to input sdf file? `structures:...

> probably connected to [#195 (comment)](https://github.com/jwohlwend/boltz/issues/195#issuecomment-2699631160) and [#195 (comment)](https://github.com/jwohlwend/boltz/issues/195#issuecomment-2699663049). Still not 100% certain that my answer is correct, just crosslinking for more visibility on both issues. Does using SDF or...

samples_per_complex 40 --batch_size 6 You can probably match the sample complex and batch size. If you ste the sample complex for 40, the batch size has to be set 5...