Current Version

The latest version of ChemEM is v0.0.3. This version is currently only available for Python 3.11.

New features in ChemEM v0.3.0

  • Improved Error Handling: Updates include more elegant and informative error handling.
  • User Supplied Difference Maps: ChemEM now allows for the submission of user-supplied difference maps for docking.
  • Protonation State Assignment: The protonation state of ligand SMILES strings is now assigned using di-Morpholite (Ropp et al. 2019).
  • Ions Introduced: Ions such as Ca, Cl, Co, Cu, Fe, K, Mg, Mn, Na, Ni, and Zn have been introduced to the algorithm.
  • Hold Fragments: Users can now use the hold-fragments feature to post-process solutions while restraining specific atoms.
  • System Ligands: The add system ligands feature enables the integration of pre-determined ligands into the system.

Older Versions

Older versions of ChemEM v0.1.0 and v0.2.0 are still avalible for Python 3.9 and 3.10.

Installation and Documentation