Changelog#

v0.1.0 (29/01/2024)#

  • First release of deemian!

  • PDB file processing, both single (X-ray crystal structure) and multimodel (NMR solution structure).

  • Molecule bond assignment based on SMILES template.

  • Electrostatic interaction analysis.

  • Allows both apparent and ionizable charge identification.

  • Interaction calculation between two selection.

  • Present interaction in detailed, clustered, and summarized mode.

  • Generate Deemian data which can be viewed with Deemian Viewer.