Search for Compound or Batch entity information by chemical structure from the Integrated Summary app

Prior to this task:

✔ Data must be published to Data Factory.

✔ Integrated Summary: Standard Query app must be opened.

1️⃣ Integrated Summary: Standard Query page ➡ Project ➡ select [“project name”]
2️⃣ Integrated Summary: Standard Query page ➡ Material Selection ➡ Compound/Batch tab ➡ select [Add attribute] ➡ type and select Chemical Structure
3️⃣ Integrated Summary: Standard Query page ➡ Material Selection ➡ Chemical Structure ➡ select [Click to draw a chemical]
4️⃣ Structure Editor window ➡ draw structure
5️⃣ Structure Editor window ➡ select [OK]

Supporting Knowledge

Users can select the operator for the chemical structure condition. The Chemical Structure operation field offers the following options:

• Contains: substructure search.
• Contains with tautomers: substructure search that includes tautomers.
• Equals: full structure search.

• Equals with tautomers: full structure search that includes tautomers.

  Note: Tautomers are isomers of a compound that differ only in the position of their protons and electrons. The carbon skeleton of the compound remains unchanged. Substructure and full structure search types allow users to optionally filter for tautomers of the query structure.

• Similar to – similarity search: by default, a similarity search is performed based on a 75% to 100% similarity. Users can adjust the similarity range (from 30–100%) using the slider.