v0.3.0

BiochemicalAlgorithms v0.3.0

Diff since v0.2.1

Merged pull requests:

• Introduce Molecule/Fragment variants, replacing previous protein/residue/nucleotide handling (#89) (@tkemmer)
• System: allow more methods to implicitly use the default system (#99) (@tkemmer)
• Refactor mappings (atom bijections, RMSD-minimizing rigid transforms, ...) (#103) (@tkemmer)
• Mappings: include center of rotation in RigidTransform (#104) (@tkemmer)
• Force fields: fixes and refactoring (#106) (@tkemmer)

Closed issues:

• Residue creation upon loading pdb data (#81)
• compute_energy!() and compute_forces!() (#98)
• compute_rmsd_minimizer returns rotation w.r.t. B -> A but translation w.r.t. A -> B (#100)
• map_rigid! does not transform hydrogens w/ heavy_atoms_only=true (#101)
• map_rigid! does not re-translate to original location (#102)
• ForceField: hydrogen bond handling fails due to broken constructor call (#105)