Release Notes for v1.20

Release Notes v1.14

Chirality

An algorithm to deduce R and S chirality at an atom have been added to THINK. In addition, the code to read 2-D SD and SMILES files has been extended to process the phase and {R}/{S} information respectively. This is used to build the appropriate 3-D coordinates and can also be used as part of the atom labels using the OPTION keyword to the DISPLAY command.

Acid and Bases

THINK has been extended to deduce acidic and basic groups as a subset of donors and acceptors. These can be used as part of 3D and site queries. In addition, for site queries a weighting option is available which can exclude the use of acids as donors and bases as acceptors (see the Reference Manual for further information).

Minor enhancements and changes

• About and Usage menu items have been added to the Windows GUI under Help
  
  
• If THINK encounters a floating point exception the instruction address is written to the logfile rather than to a trace-back window. The trace-back will be generated if the environment variable THINK_EXCEPTION is set to TRACE
  
  
• The file transform.smi has been renamed to tranform.smi in order to conform to 8.3 filename conventions
  
  
• The Simplex minimiser which is used to refine the X,Y,Z position, orientation and torsion angles in the receptor site has been improved. Some timeouts have also been added

Bug fixes

• SD files written by THINK now include a blank line between data field values
  
  
• Some problems generating coordinates to display fused rings in 2D have been resolved
  
  
• If the de novo structure generation failed, the SUGGEST command did not normally report the error. This has been resolved
  
  
• If the emergency or default OUTPUT window was used, THINK did not automatically close on exit. Whilst this window was not intended for general use, THINK will close it on exit
  

Release Notes for v1.13