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Home   •   Support and Training  •  SciFinder  •  Strategies  •  Substructure Searching Overview
Substructure Searching Overview
Introduction

This section gives an overview of the following for use in Explore by Chemical Substance or Reaction:

  • Retrieval possibilities using substructure searching
  • Structure drawing precision tools
  • Structure evaluation tools
Definition Substructure searching refers to the capability to use a structure as a search term and locate chemical structures containing that structural skeleton.

Retrieval possibilities

With substructure searching, you can retrieve structure matches such as:

  • Exact matches, including stereoisomers, radiolabeled matches, and charged matches
  • Matches of the structural skeleton, with substitution at open positions
  • Matches of the structural skeleton, with the skeleton embedded within a larger ring system
  • Closely related matches resulting from hydrogen migration and double-bond rearrangement, e.g., tautomers
  • Closely related matches resulting from charge migration, e.g., zwitterions
Structure precision drawing tools

Tools are available to control substructure retrieval.

 

When you want to control

Use this tool
Substitution

Lock tool lock

Ring formation Lock Out Rings tool lockout

Retrieval of:

  • Isotopes
  • Mixtures
  • Polymers
  • Metal-containing substances
  • Incompletely described substances
Preferences (Explore tab) preftab

 

A decision chart summarizes applications of these drawing tools.

Structure evaluation tools The Preview tool is used prior to a substructure search to evaluate a representative sample of answers.

Updated 4/15/2009 1:31:55 PM
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