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Structure Searching with STN Express
Structure searching in CAS Online using STN Express: An introductory workshop
Building structures: Overriding system defaults
What you draw is what you get …
| If you want |
Do this |
| Block ring fusion |
- Highlight one node in the ring
- Go to Query Definition in menu bar
- Click on Ring Isolation
- Select Isolated
|
Atoms drawn in a chain to also be part of a ring
Atoms drawn in a ring to also be part of a chain |
- Highight the atom(s)
- Go to Query Definition in menu bar
- Click on Node Characteristics
- Select Ring/Chain
|
Bonds drawn in a chain to also be part of a ring
Bonds drawn in a ring to also be part of a chain |
- Highight the atom(s)
- Go to Query Definition in menu bar
- Click on Bond Characteristics
- Select Ring/Chain
|
| Bonds with any value |
- Highlight the bond(s)
- Go to Draw in menu bar
- Select Unspecified
|
| Bonds to be either present or absent |
- Leave bond(s) out of structure
- Add node characteristics of ring/chain
- Go to Query Definition in menu bar
- Click on Node Characteristics
- Select Ring/Chain
|
| Block substitution at all positions in your structure |
Run an Exact or Family structure search if non-carbon atoms are
elements or shortcuts and a CSS search if non-carbon atoms include system-defined
variables |
| Block substitution at some positions in your structure |
Add hydrogens at appropriate positions |
| Force substitution at a position in your structure |
Go to Draw in menu bar
- To use system-defined variables, choose Variables
- To create user-defined variables, choose G-groups
|