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

SELECT:

• 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.

CONVERT:

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

FITTED:

• 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.

SMART:

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

CONSTRUCTS:

• 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.

REACT2D/FINDERS:

• 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.