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Search

Select organic compounds or properties to search in the database.

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Compound

A user can select the compounds that should be present in the search.

A search bar allows you to quickly find the compound with its common names. After selection, the number of the selection is displayed and updated in the top area.

You can click on the Clear button in the upper right corner of this area to clear all the fields. Same for Property area.

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When you move the mouse pointer over the text of the number of selected compounds and click, the selected compounds are displayed and listed. Same for the text of the number of selected property groups in Property area.

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Property

Select the individual property you want to display. There are 32 properties (including the standard deviation of the property) available in the database. A search bar allows you to quickly find the properties with their name. After selection, the number of the selection is displayed and updated in the top area.

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Clear & Run

Clear: Clear all fields of the query.

Run: Run the query and navigate to the Result Card section.

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Example

The result of the query is displayed in the Result Card section, which lists the results that match the query conditions.

Get started

For example, query the database with Compound: 2-methyl-3-hexanol and Property: Cohesive energy density (CED Total) (J/cm3).

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After you have clicked on Run, you will be navigated to the Result Card section (see below).

Result Card (Table view)

The search results are shown in this section.

By default, Chain length, Molecules per cell, and Force field are displayed in the table as built-in columns in the middle of Compound name and your selected properties.

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Tip

With the Page length option, you can choose the number of rows (compounds) to display (default: 25 compounds) and search with the Search bar in the Result Card section.

Filter

You can filter the compounds with each column individually using the Filter button next to the export button.

When there is a filter activated, the Filter button shows a blue bubble. Open the Filter button again to clear the filter.

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Averaged/Individual result

You can toggle the Show average/Show individual button to switch between the averaged and individual results. Usually, there are around 10 calculation results for a single compound. Once you click on the Show average button, the averaged result (including standard deviation SD) will be displayed.

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Data Export

You can export the table information as an Excel or CSV file by using the Export button.

By default, the data is exported to Excel, but you can click the dropdown button to choose CSV export.

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Tip

The exported Excel file has AutoFilter enabled. You can use the filter to search for specific data in the Excel file as well.

Result Card (Visualization view)

You can click on the Visualization button to switch to the visualization view.

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Bar display mode contains two options: Overlay and Group.

In Overlay mode, bars are drawn on top of one another. In Group mode, bars are placed beside each other.

Basic operations

To read more about the the basic operations in the visualization view, please refer to the Visualization section.