BioExcel Building Blocks release notes
Release changes
2022.3
2022.3 (19/09/2022)
- All BioBB's updated to 3.8.0+ version
- Major fixes in biobb_common
- The package biobb_md has been discontinued, superseeded by the new biobb_gromacs.
2022.2
2022.2 (25/06/2022)
- New biobb_cp2k, a module collection to allow setup and simulation of QM simulations using CP2K QM package
- New tools for biobb_io and biobb_structure_utils
2022.1
2022.1 (17/03/2022)
- Extended information in Python Docstrings improving workflow language interoperability
- New biobb_haddock, a module collection to compute information-driven flexible protein-protein docking
- Released new BioBB Workflows website
2021.4
2021.3
2021.3 (20/10/2021)
- All BioBB's updated to 3.7.0+ version
- New biobb_dna, a package composed of different analyses for nucleic acid trajectories
- New ABC MD Setup workflow
- New Structural DNA helical parameters workflow
2021.2
2021.2 (30/06/2021)
- All BioBB's updated to 3.6.0+ version
- Update to Biopython 1.79
- New biobb_cmip package, a module collection to compute classical molecular interaction potentials
- New set of Protein-Ligand Docking workflows
- New set of AMBER workflows
2021.1
2021.1 (10/03/2021)
- New biobb_vs package, a module collection to perform virtual screening studies
- New biobb_amber package, a category for AMBER MD package
2020.4
2020.4 (25/12/2020)
- All BioBB's updated to 3.5.0+ version
- Update to Biopython 1.78
- New extended and improved JSON schemas (Galaxy and CWL-compliant)
- New MemProtMD DB REST API tools in biobb_io
- New Resampling module in biobb_ml
- New biobb_md grompp_mdrun block combination
- New "shell" option in biobb_md Solvate
- New biobb_model tools
- Biobb_model now is using Modeller
2020.3
2020.3 (15/10/2020)
- Dependency biobb_common has been updated to 3.0.1 version
- PMX software has been updated to python 3 and thus, biobb_pmx breaks its dependence from docker
2020.2
2020.2 (16/06/2020)
- All BioBB's updated to 3.0.0+ version
- Update to Python 3.7
- Update to Biopython 1.76
- New biobb_ml package, a module collection to perform machine learning predictions
- New workflow to perform free energy calculations over mutated structures (PMX)
2020.1
2020.1 (05/03/2020)
- All BioBB's updated to 2.0.0+ version
- Compatibility with software containers (Docker, Singularity)
- New documentation, tutorials and website
2019.4
2019.4 (20/11/2019)
- All BioBB's updated to 1.0.2+ version
- New adapters for PyCompSs, CWL and Galaxy
- New workflows for MD and protein mutations