SLIPPER: 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).
To get prediction
- Open your database using option File.
- Choose option Predict for database.
- Choose names of fields to save characteristics you want to get and numbers
of nearest neighbors for its calculations.
- Choose option Predict for a structure from database – no pH dependence
if you want to calculate characteristics for structures of compounds
inserting in you database without pH dependence .
Note: Compounds may have neutral structures at different pH values.
- If you want to know characteristics all of your compounds for certain pH,
mark Predict for pH and insert pH value in the box.
- If you want to know solubility in logSw, mg/l or mol/l mark corresponding
items.
- Press Start to run calculations.
- 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 ).
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