You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
This commit was created on GitHub.com and signed with GitHub’s verified signature.
fixed contact filter for peptides, which was causing very short peptide binders to be rejected
avoid the saving of duplicate sequences during MPNN redesign, which is very unlikely but can happen when designing very short peptides, where multiple trajectories converge to the same sequence
added extensive checks for the installation script to make sure each step is completed fully before proceeding
removed default anaconda channel dependency
added libgfortran5 to installation requirements
added live trajectory and accepted design counters to the colab notebook
fixed hydrophobicity calculation for binder surface, there was a bug where the surface taken into account was from the whole complex instead of just the binder alone
colab target settings are now saved in the design output folder on Google drive and can be reloaded for continuing the design campaign
added options into settings_advanced jsons to manually set AF2 params directory, or dssp path or dalphaball path. If left empty, it will set the default installation paths
added more relaxed filter settings for normal proteins and peptides
added more advanced setting files allowing to redesign interface with MPNN, as well as increased flexibility of the target by masking the template sequence during design and reprediction
fixed mpnn sequence generation where batch size did not correspond to number of generated sequences