Changelog¶
ProtoCaller 1.2.0¶
Replaced htmd-pdb2pqr with pdb2pqr 3.1.0
ProtoCaller 1.1.2¶
Compatibility with the new Protein Data Bank API
Improved compatibility with GROMACS 2020
Fixed some issues related to cofactors
Various bug fixes
ProtoCaller 1.1.1¶
Now ProtoCaller works with Modeller 9.23
Users can now select level of model refinement when adding missing protein residues using Modeller from ProtoCaller
Fixed some path issues in the examples section
ProtoCaller 1.1.0¶
Now compatible with BioSimSpace 2019.2.0
Can now grow out dummy bonds
Completely overhauled the Simulation library. Now all GROMACS simulations are done through the Run_GMX class.
All print statements are now redirected to a logger instead
Automatic conversion of nonstandard amino acids to standard ones using PDBFixer
Various API changes and small bug fixes
ProtoCaller 1.0.0¶
First stable version of ProtoCaller
Compatible with BioSimSpace 2019.1.0