Skip to content

v1.2.0

Latest
Compare
Choose a tag to compare
@martinpacesa martinpacesa released this 06 Nov 08:36
· 11 commits to main since this release
1163713
  • 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