2024 Q1 Patch Update
May 13, 2024


  • Addition of four new CYP isoforms for SoM predictions (2A6, 2B6, 2C8, and 2E1).
  • Use of SASA correction factor to improve activation energy assignment.


  • Use of Tversky index in addition to Tanimoto coefficient for seach similarity.


  • Can convert 2D to 3D while keeping the input hydrogens.
  • Can force protonation/deprotonation and can specifiy maximum protonation state for any given molecule.


  • Additional aromatic groups recognized by React2D/Finders.
  • Improvement of stereochemistry assignment in difficult cases.


  • Chain name assignment when missing in PDB file.
  • A ligand can be provided to identify the binding site (and keep water molecules in the vicinity).

General Improvements: 

  • Multiple bugs fixed.
  • Cosmetic changes and output cleanup.