IMPACTS:
- Addition of four new CYP isoforms for SoM predictions (2A6, 2B6, 2C8, and 2E1).
- Use of SASA correction factor to improve activation energy assignment.
SELECT:
- Use of Tversky index in addition to Tanimoto coefficient for seach similarity.
CONVERT:
- Can convert 2D to 3D while keeping the input hydrogens.
- Can force protonation/deprotonation and can specifiy maximum protonation state for any given molecule.
REACT2D:
- Additional aromatic groups recognized by React2D/Finders.
- Improvement of stereochemistry assignment in difficult cases.
PREPARE:
- 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.