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Structure Search
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Combination Searching
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Stereo Mode: Tautomer:     Structure View:

Search Types

  • Full - A full structure search finds molecules that are equal (in size) to the query structure. (No additional fragments or heavy atoms are allowed.) Molecular features (by default) are evaluated the same way as described above for substructure search
  • Sub-Structure - Similarity is used to retrieve structurally similar chemical structures.
  • Similarity - A full structure search finds molecules that are equal (in size) to the query structure. (No additional fragments or heavy atoms are allowed.) Molecular features (by default) are evaluated the same way as described above for substructure search
  • Superstructure - Superstructure search is the opposite of substructure search: It searches for those target molecules which can be found in the given superstructure query. (In this case the roles of the query and target molecules are simply exchanged, so query properties should be specified on the target!) No query features are allowed on the query side.
  • Full Fragment - Full fragment search is between substructure and full search: the query must fully match to a fragment of the target. Other fragments may be present in the target, they are ignored. This search type is useful to perform a "Full structure search" that ignores salts or solvents beside the main structure in the target. It can be used for searching participants (reactants, agents, products) of reactions, too.

Combination Searching

By using combination searching you can combine multiple sub-structure searches together to form one powerful search. Draw each structure and use the Add to combination button to add each sub-structure. Please note you cannot edit any strucutures you can only add and remove.