2022 Q1 Patch Update
April 12, 2022

ACE/FITTED/IMPACTS: New energy optimization algorithm (LBFGS) has been implemented leading to substantial increases in speed (ca. 2x-3x).


  • Fingerprints can be pre-computed and stored when comparing libraries.
  • Library diversity can now be computed.
  • Entire clusters can be printed or a given number of molecules per cluster.
  • To allow clusters of similar sizes, duplicates may be added to small clusters.
  • Information may be printed in CSV format for the most similar (analogues) or dissimilar molecules.


  • The maximum number of protonated sites can be defined.
  • When converting sdf to mol2 (adding hydrogens,…), molecules may be centred in coordinate-space.


  • Pairwise interactions between ligands and protein residues can be printed.
  • Properties (descriptors and interactions) can be printed out in CSV format.
  • New implementation for the definition of rings.
  • New implementation for the definition of reference molecules for RMSD calculations (e.g., detection of C2 symmetry, symmetry through rotation,…).
  • Results now output in dynamic html file that updated in real-time.


  • in 2D sdf, hydrogens (or only polar hydrogens) can be kept or removed.


  • When building a template from reactants and products, one can now add bonds or dummy bonds and remove bonds.
  • Superposition and assembly of TS structures improved.


  • Encoding of reactions from schemes and matching of schemes with reagents significantly revised/improved.
  • Cleaning of structures in 2D rewritten.

General Improvements:

  • User Interface: Updated and new functions added.
  • Utilities: Updated SMILES to sdf conversion function.
  • Installation package: Windows installer with automated identification and installation of missing libraries and addition of shortcut on Desktop.
  • Easier license request and installation.
  • Parameters list: Updated.