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== How to: == | == How to: ==<br /> | ||
=== How to set the default algorithms for logP, pKa and LogS calculation? ===<br /> | |||
# First of all make sure that the '''Expert view''' is enabled, i.e. the icon looks like [[Image:Expert.png|x]] | # First of all make sure that the '''Expert view''' is enabled, i.e. the icon looks like [[Image:Expert.png|x]] | ||
# Open '''Preferences''' > '''Expert Panel''' dialog box by clicking [[Image:Preferences_icon.png|x]] | # Open '''Preferences''' > '''Expert Panel''' dialog box by clicking [[Image:Preferences_icon.png|x]] | ||
# Choose the algorithms to be used for logP, pKa and LogS calculation by default. | # Choose the algorithms to be used for logP, pKa and LogS calculation by default. | ||
Or: | Or: | ||
:When the '''Expert view''' is enabled, check [[Image:Expert_check_box.png|x]] box in the appropriate modules, i. e. LogP, to use the current calculation algorithm as the default one. (This check box is not visible in the '''Simple view'''). | :When the '''Expert view''' is enabled, check [[Image:Expert_check_box.png|x]] box in the appropriate modules, i. e. LogP, to use the current calculation algorithm as the default one. (This check box is not visible in the '''Simple view''').<br /> | ||
== FAQ: == | == FAQ: ==<br /> | ||
=== Which data source to use? ===<br /> | |||
If you wish to perform single structure calculations, it is not necessary to choose any data source. | If you wish to perform single structure calculations, it is not necessary to choose any data source. | ||
If you have the data set and wish to edit, filter it, perform search or batch calculations, choose Data Source>New Project | If you have the data set and wish to edit, filter it, perform search or batch calculations, choose '''Data Source''' > '''New Project''' and select '''Import''' tool in the '''File''' menu of the '''Spreadsheet''' view. | ||
If you wish to optimize the structure of your lead compound by modifying its fragments, choose Substituents data source and Structure Designer workspace. | If you wish to optimize the structure of your lead compound by modifying its fragments, choose '''Substituents''' data source and '''Structure Designer''' workspace. | ||
Kada naudoti Trainable Libraries, Databases | <small>Kada naudoti Trainable Libraries, Databases</small><br /> | ||
=== Do I have to choose any data source if I wish to perform single structure calculations? ===<br /> | |||
Each Prediction Module allows to perform single structure calculation by pasting a 2-D structure to the Structure pane or selecting it from the built-in Dictionary. It is not necessary to choose any data set from the Data Source pane. A calculation will be performed for the presented structure automatically. | Each Prediction Module allows to perform single structure calculation by pasting a 2-D structure to the Structure pane or selecting it from the built-in Dictionary. It is not necessary to choose any data set from the Data Source pane. A calculation will be performed for the presented structure automatically. | ||
Revision as of 11:26, 24 April 2012
== How to: ==
=== How to set the default algorithms for logP, pKa and LogS calculation? ===
- First of all make sure that the Expert view is enabled, i.e. the icon looks like
- Open Preferences > Expert Panel dialog box by clicking
- Choose the algorithms to be used for logP, pKa and LogS calculation by default.
Or:
- When the Expert view is enabled, check
box in the appropriate modules, i. e. LogP, to use the current calculation algorithm as the default one. (This check box is not visible in the Simple view).
== FAQ: ==
=== Which data source to use? ===
If you wish to perform single structure calculations, it is not necessary to choose any data source.
If you have the data set and wish to edit, filter it, perform search or batch calculations, choose Data Source > New Project and select Import tool in the File menu of the Spreadsheet view.
If you wish to optimize the structure of your lead compound by modifying its fragments, choose Substituents data source and Structure Designer workspace.
Kada naudoti Trainable Libraries, Databases
=== Do I have to choose any data source if I wish to perform single structure calculations? ===
Each Prediction Module allows to perform single structure calculation by pasting a 2-D structure to the Structure pane or selecting it from the built-in Dictionary. It is not necessary to choose any data set from the Data Source pane. A calculation will be performed for the presented structure automatically.