What's changed in V4.2 ?
 
  • Major changes to induction modeling to allow proper closure of activity of solute A in solvent A.
  • Fixed iterative looping problem for solubility of very soluble solutes.
  • Many code changes to allow code execution under both Sicstus and YAP prologs.
  • Fixed parser to handle ~ as a single bond token
  • Gas pKa fix to handle oxyacids
  • Code cleanup and logic error fixups
 

What's changed in V4.1 ?
 
  • Code cleanup and logic error fixups
  • Fixed parser to handle xx[Atom]xx SMILES constructs
  • Methyl acid pKa improvements
  • Physprop modeling to improve multiple NO2 dipoles in molecules
  • Physprop dimer models improved
  • Fixed logD calculation error for charged species
  • Fixed rare bug in pKa dipole calculation

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