Queries

To query the DiaDEM database for molecules with specific properties, click on Search in the sidebar menu.

Setup new queries

The query builder for DiaDEM is available directly via Search in the sidebar menu. In the query builder, you can add Groups and Rules:

Groups

  • Each Group corresponds to a specific property. E.g. if you wish to search the database for molecules that statisfy three different properties, e.g. Lumo, S1-energy and availability, you need three groups.

  • Use the +Group button to add a Group. A new frame with a +Role button will appear.

  • Use the x button next to the +Role button to remove a respective Group

Rules

  • Rules are used to define the criteria for a specific target property. You need two or three Rules per Group.

    • Specify the property (e.g. LUMO or availability) using the Property Name entry in the first dropdown

    • Specify the criterion for the property using the Value element from the first dropdown

    • Not always required: Define a specific calculator with wich the property was computed using the Calculator element in the first dropdown (see the note below).

  • Use the +Rule button to add Rules

  • Use the x button behind each Rule to remove a Rule. Note: Don’t use the x button next to the +Rule button, as this will remove the full group.

Note: Some properties were computed with different calculators, potentially with different accuracy. For your specific application it may be good to specify the calculator for your search. Refer to Calculators for specifications of each calculator.

Example The following figure is an example of a query for two properties: LUMO<3.0eV computed with a specific calculator, and E(S1)<3.0 computed with any calculator.

Query Setup Example

Query results

When a query was submitted, the results are displayed, as in the example below:

Query Result Example

This page provides the following content:

  • The table in the top left shows the query specification

  • The figure in the top right depicts, how many compounds in the database fulfil each criterion separately and combined.

  • Click on any molecule (InChIKey or smiles) to view all available properties of the molecule

  • Select one or multiple molecules and use the row of buttons above the table to

    • Run on-demand computations on these molecules for refinement of your query (see On-demand calculations)

    • Add molecules to the cart for Purchase of compounds

    • Compare multiple compounds side-by-side (currently in development)

    • Export some subset of the data as a csv file

  • The bottom table lists each compound that fulfills both criteria with the respective values of the queried properties.

Past queries

Past searches can be accessed via the Past Searches button in the query builder. You can order them ascending or descending by the date the query was submitted. If you click on any query, the respective results are reloaded.