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SaltFinder Example Application
 
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SaltFinder is a simple application intended to locate and remove salts and solvents from SD files.  It uses a constantly updating SALTs and SOLVENTs definition file.  Each time an unknown fragment is found, the user can update the SALTs and SOLVENTs definition files.  After a couple of iterations, most files are processed without intervention.

  • New... Open a new sd file
  • Save Salts/Solvents... update the salts and solvents file with the new definitions
  • Save Current... output the current molecule
  • Exit  stop the program
First Step, open a new sd file
Open New File
  • Salt Definition - The salt definition file
  • Solvents Definitions - The solvents definition file
  • SD Import File - The file to check for salts/solvents
  • SD Export File - The location of the stripped output sd file.
Second Step, look at the molecules

example run
You can step through each molecule one at time and see each individual fragment for the compounds.  In this cases there is a main fragment and three ammonia fragments.  The fragments are already labeled as salts (this was already in my SALTS.def file)  

When apply is selected, the fragment labeled main is the one that will be output to the export file.  If skip is selected the molecule is skipped.

Third Step, only looking at unknown fragments
strip salts
Selecting "strip salts from view" from the options menu automatically processes the input file by stripping out all known salts and solvents.  Only molecules with unknown fragments are shown.