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=== How to set the default algorithms for logP, pKa and LogS calculation? === | === 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 [[Image:Expert.png|Expert View Icon]] | # First of all make sure that the '''Expert view''' is enabled, i.e. the icon looks like [[Image:Expert.png|Expert View Icon]] | ||
# Open '''Preferences''' > '''Expert Panel''' dialog box by clicking [[Image: | # Open '''Preferences''' > '''Expert Panel''' dialog box by clicking [[Image:Spanner_icon.png|Spanner Icon]] | ||
# 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|Expert View Check Box]] 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|Expert View Check Box]] 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 /> | ||
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=== Which data source to use? === | === Which data source to use? === | ||
:* 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 '''New Project''' in the '''Data Source''' tree and select '''Import''' tool in the '''File''' menu of the '''Spreadsheet''' view. | :* If you have the data set and wish to edit, filter it, perform search or batch calculations, choose '''New Project''' in the '''Data Source''' tree and select '''Import''' tool in the '''[[File Menu|File]]''' menu of the '''[[Spreadsheet View|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. | ||
:* | :* If you wish to browse the built-in databases, search the compounds by name, structural similarity, or by their experimental values, or view the literature references, choose one of the '''[[Databases]]''' in the '''Data Source''' tree | ||
:* If you wish to browse or edit the library that is used for training a certain model, select the relevant model and the associated library from '''[[Trainable Libraries]]''' data source | |||
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=== Do I have to choose any data source if I wish to perform single structure calculations? === | === 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''' | :Each '''[[Prediction Module View|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''' panel. A calculation will be performed for the presented structure automatically. The entered structure and the calculation results will be recorded in '''[[History]]''' data source, which is selected by default.<br /> | ||
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Latest revision as of 11:46, 14 October 2014
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 New Project in the Data Source tree 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 browse the built-in databases, search the compounds by name, structural similarity, or by their experimental values, or view the literature references, choose one of the Databases in the Data Source tree
- If you wish to browse or edit the library that is used for training a certain model, select the relevant model and the associated library from Trainable Libraries data source
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 panel. A calculation will be performed for the presented structure automatically. The entered structure and the calculation results will be recorded in History data source, which is selected by default.