Filters

Filters allow you to exclude unwanted pathways from the results, or restrict the results to pathways with only desired features. You can use any combination of filters, such as structures, reactions, price of starting materials, number of steps, or protection requirements.

To access this feature, click on the ‘Filter’ icon in the left panel, or on the three-dot menu of the corresponding molecule or reaction for exact structure or exact reaction filters.

Filters are applied to results in Path and Graph views. The number of displayed filtered pathways is shown at the top of the results in Path and Graph views. 

When filters are applied, the ‘Filter’ icon on the left panel will show an orange dot, as a reminder.

Filters are applied permanently until you remove them or click on Reset Filters to remove all of them.

Filter by Structure

You may filter structures to remove unwanted molecules or functional groups, or to focus on a common intermediate. Structures or substructures may either be drawn in a molecule editor, or an exact molecule may be added directly from the results.

Using the molecule editor

• Open the ‘Filter’ tab on the left panel
• Click on the ‘Molecules and Reactions Filters’ icon

• Click on the ‘+’ sign next to Structures to open the molecule editor
• Draw the structure or substructure you want to filter in the molecule editor
• Select ‘As drawn’ to filter the exact structure, or ‘As substructure’ to filter all structures matching the substructure
• Alternatively, select ‘Similar’, and pick a number to restrict all similar compounds
• In the drop-down menu, select ‘Exclude’ if you want to remove the structure from the results, or ‘Limit to’ to see only results containing it
• Click ‘Apply Filter’

• The results are filtered accordingly 

The filtered structures are listed in the left panel Filter tab. Hover over the structure thumbnail to see a bigger image. 

You can modify a filtered structure by clicking on the structure thumbnail to open the molecule editor. Remove a filtered structure by clicking on the ‘X’ that appears when hovering over the structure thumbnail.

From a Molecule Card

You can also directly filter an exact structure from the result graph.

• Open the Molecule Card of the corresponding molecule in Path or Graph view
• At the bottom of the middle section, click on ‘Add filter’ and select ‘Exclude’ or ‘Limit to’ in the drop-down menu
• Click on the ‘+’ sign

• The results are filtered accordingly

The filtered structures are listed in the left panel Filter tab. Hover over the structure thumbnail to see a bigger image.

You can modify a filtered structure by clicking on the structure thumbnail to open the molecule editor. Remove a filtered structure by clicking on the ‘X’ that appears when hovering over the structure thumbnail.

Filter by Reaction

You can use keywords to filter general types of reactions or filter a specific reaction from the corresponding reaction three-dot menu.

Using keywords

• Open the ‘Filter’ tab on the left panel
• Click on the ‘Molecules and Reactions Filters’ icon

• Click on the ‘+’ sign next to Keyword to open a text bar
• Write down a keyword or a series of words from the reaction name or the reaction conditions
• In the drop-down menu, select ‘Exclude’ if you want to remove the keywords from the results, or ‘Limit to’ to see only results containing it
• Click ‘Apply Filter’

• The results are filtered accordingly

The filtered structure is listed in the left panel. Click on the ‘X’ next to the keyword to remove the filter.
 

From a Reaction Card

You can also filter an exact reaction by filtering it from the result graph.

• Open the Reaction Card of the corresponding reaction in Path or Graph view
• At the bottom of the middle section, click on ‘Add filter’ and select ‘Exclude’ or ‘Limit to’ in the drop-down menu
• In case the selected reaction is the last reaction to make the target compound, you have the option to consider this reaction only as a last step by checking ‘Last reaction only’
• Click on the ‘+’ sign

• The results are filtered accordingly

The filtered exact reactions are listed in the left panel Filter tab. Hover over the reaction name to see the reaction scheme.

You can modify a filtered structure by clicking on the structure thumbnail to open the molecule editor. Click on the ‘X’ next to the keyword reaction name to remove the filter.

Filter by Features

You may use some features of the pathways, such as price of the starting materials, number of steps, or protection requirements, to filter your results.

These filters are accessible by clicking on the ‘Filter’ icon in the left panel, then clicking on the ‘Feature Filters’ icon to switch view.

Feature filters use sliders or text boxes to allow you to modify the minimum and maximum values of their range. The minimum and maximum value of the range for the full result set is indicated on each side below the slider.

If the filtered pathways have a smaller range than the range for the full result set, the new range is indicated by a blue line between the minimum and maximum values for the feature. Hover over the blue line to see the new set of values. 

When filters are applied, the ‘Filter’ icon on the left panel will show an orange dot, as a reminder.

Filter by starting material price

Restrict pathways with expensive or inexpensive commercial compounds by changing the maximum or minimum price in the corresponding box.

Note: Pathways with only published compounds or inventory compounds as starting materials will not be affected by the price filter.
 

Filter by similarity

Filter out pathways with reactions that are too similar by adjusting the slider to a lower percentage:

• 100% shows all pathways individually
• 20% filters out similar pathways sharing no more than 20% similarity (e.g. sharing 2 reactions in a 10-step synthesis, or 1 reaction in a 5-step synthesis)

Filter by number of reactions in path

Filter out pathways with too many steps by moving the slider for the maximum number of steps to the left, until you reach the desired limit. You can also filter out pathways with a lower number of steps by moving the slider for the minimum number of steps to the right. 

Filter by number of protecting groups required

Filter out pathways with too many protecting group requirements by moving the slider for the maximum number of protecting groups to the left, until you reach the desired limit. You can also filter out pathways with a lower number of protecting group requirements by moving the slider for the minimum number to the right.