Changelog

2019.2.0 - Sep 11 2019

  • Switched to using RDKit for maximum common substructure (MCS) mappings.

  • Handle perturbable molecules for non free-energy protocols with SOMD and GROMACS.

  • Added basic metadynamics functionality with support for distance and torsion collective variables.

  • Added support for inferring formal charge of molecules.

  • Numerous MCS mapping fixes and improvements. Thanks to @maxkuhn, @dlukauskis, and @ptosco for help testing and debugging.

  • Added Dockerfile to build thirdparty packages required by the BioSimSpace notebook server.

  • Exposed Sire search functionality.

  • Added thin-wrappers for several additional Sire objects, e.g. Residue, Atom, and Molecules container.

  • Performance improvements for searching, indexing, and extracting objects from molecular containers, e.g. System, Molecule.

2019.1.0 - May 02 2019

  • Added support for parameterising proteins and ligands.

  • Added support for solvating molecular systems.

  • Molecular dynamics drivers updated to support SOMD and GROMACS.

  • Support free energy perturbation simulations with SOMD and GROMACS.

  • Added Azure Pipeline to automatically build, test, document, and deploy BioSimSpace.

  • Created automatic Conda package pipeline.

2018.1.1 - May 02 2018

2018.1.0 - May 01 2018

  • Initial public release of BioSimSpace.