Features - Added support for non-equilibrium relative binding free energy calculation with `PMX`. - Added Glide support for feeding in "in" files from Maestro directly. - Added AutoDock Vina as docking backend.
Internal - Limited refactoring of support functions.
1.3.0
Features - Added Iterator mechanism for parallel step execution. - Pose rescoring my RMSD workflow. - MMGBSA workflow with GROMACS.
Internal - Improved error logging from subprocesses. - Improvements to MDpocket workflows. - Refactored example workflows + added new examples.
1.2.0
Features - Added MDpocket workflow for pocket identification. - Expanded scope of GROMACS workflow for improved ligand/cofactor parametrisation. - Improved FEP+ workflow map construction and analysis. - Performance optimisation for Turbomole and Prime. - Added PDBFixer step. - Added ensemble docking.
Internal - Improved temporary file handling.
1.1.0
Features - Added `Ligprep` workflow step. - Added `Glide` workflow step. - Added run-time global variables. - Added JSON input type (`REINVENT`-compatible). - Additional `GROMACS` binaries, and automated ligand parametrisation. - Added support for Schrodinger's `FEP+` workflow. - Added support for `OptunaAZ` model building.
Bug fixes - Fixed problems in tabular write-out (no compound names and sometimes lost column order). - Fixed bug in aggregation (`highest_is_best` parameter was not working properly). - Fixed instability with step write-out (occurred when no conformers were associated with a compound). - Fixed bug in the parallelization of `Ligprep`.
Internal - Refactored structure for `Schrodinger` binaries. - Reworked the write-out functionality. - Reworked internal file handling. - Reworked generic data handling.
1.0.0
Features - Basic functionality (data handling, backend wrapping). - Various steps implemented (`Turbomole`, `Cosmo`, `OMEGA`, `GROMACS`, ...).
Bug fixes - Fixed issues with `Turbomole` execution. - Enforced GROMACS execution in `tmp_dir`.