BioExcel Building Blocks release notes

Release changes
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