Prediction for a Database

Note: Before this operation you should convert your database written in SDF format in format *.cdb by means of CheD (see Help or Manual of CheD). When you form it don’t forget to insert fields for data of values you are interested in (for example, logP, logSw and FA).

Make sure data libraries are selected correclty

In the top Menu - Tools - Slipper - Databases selection. Make sure that LogP, Solubility and Absorption libraries and corresponding fields are selected correctly.

molpro-libraries-logp-logs-absorption

 

To start prediction

  1. Open your database using option File.
  2. Choose option Predict for database.
  3. Choose names of fields to save characteristics you want to get and numbers of nearest neighbors for its calculations.
  4. Choose option Predict for a structure from database – no pH dependence if you want to calculate characteristics for structures of compounds  without pH dependence .
  5. If you want to know characteristics all of your compounds for certain pH, mark Predict for pH and insert pH value in the box.
  6. If you want to know solubility in logSw, mg/l or mol/l mark corresponding items.
  7. Press Start to run calculations.
  8. Wait while the process will be finished.

You may save the information as *.sdf or *.txt file (button Save as ) or get it printed (button Print ).

Software - SLIPPER: LogP, LogD, LogSw, FA