Darian Yang

icon indicating a website link darianyang.github.io icon indicating an email [email protected]

icon company University of Copenhagen icon location Copenhagen, Denmark icon location Computational Protein Biophysics | University of Copenhagen

Results 3 issues of Darian Yang

Fixes issue when training Boltz-1x with steering

As noted by @jbderoo in a comment on PR #249 (and related to #243), training with `fk_steering` and `guidance_update` set to `True` results in a `KeyError`. This is because `compute_constraint_features`...

w_timings tool for calculating aggregate simulation and wallclocktimes

1 comment

## Issue Number ## Describe the changes made This provides a native tool for calculating aggregate wallclock times, simulation times, and optionally the number of successful recycling events from the...

enhancement

Addressing some issues with `save_cif`

5 comment

I recently encountered an error when using `traj[frame].save_cif()`. Using `save_pdb()` there is no problem, but during the header/bond info writing of the `cif` file, I came across `key_errors` for chain...