Structure Search Issue

Hello,

We have a question regarding structures that should match a particular structure query.  Please see the attachment for details.  We are on version 6.3.0 of the JChem cartridge and version 14.12.1.0 of IJC.

Hello Mark,

This behavior of structure search in JChem is on purpose (e.g.: 2-butene and benzene is not matched, by default). However, we provide more tools to broaden the matching of a single bond with other bond types than itself.

• the bond in question can be drawn as: Any bond, Single or Aromatic, Single or Double


• search option Vague bond level can be applied according to the needs,. You can find description of its use in different platforms here.
  Vague Bond level 3 would give the required hit in case of your example query-target pair.

Best regards

Krisztina