Structure search

 
  • The sketch pad (powered by Ketcher) is an open source tool that can be used for sketching the structure (or substructure) of a molecule of interest (Figure 8).
  • Bonds, rings and electronic charges can be selected from the icons on the left-hand-side of the sketch pad, whilst icons for the commonly encountered elements are on the right. Rarer elements are available via a periodic table icon (bottom right).
  • "Radio buttons" to the right of the sketchpad can be used to select an exact search ("Find this entity"), a substructure search ("Find compounds which contain this structure") or a similarity search ("Find compounds which resemble this structure") in ChEBI.

Showing sketchpad with drawing tools and template for periodic table

Figure 8 Showing sketchpad with drawing tools and template for periodic table.

Guided example for a structure search in ChEBI

 

Steps

 Try it yourself?

  • Draw a structure in the sketch pad using the drawing tools.
  • Select "find compounds which contain this structure" for a substructure search.
  • The search results are shown in a grid (Figure 9).
  • Results are paginated if more than 15 results are returned.
  • Click the relevant ChEBI accession number (hyperlinked under the search result) to go to the entry page of that entity.
  • Structures can be zoomed by hovering over the relevant compound.

 

Results page for a substructure search

Figure 9 Results page for a substructure search.