Prior to this task:
✔ ChemCharts Chemistry visualization must be added.
| 1️⃣ Chemistry visual ➡ select | |
| 2️⃣ New search window ➡ draw query structure | |
| 3️⃣ New search window ➡ Search type ➡ select | |
4️⃣ New search window ➡ select
| |
| 5️⃣ New search window ➡ select |
Supporting Knowledge
- By default, stereochemistry must match for structures to be considered identical. Unselect Match stereochemistry to ignore stereochemical differences.
- Normalize before matching standardizes both query and target structures (removing explicit hydrogens, disconnecting metal ions, normalizing functional groups, re-ionizing, and standardizing stereochemistry) before matching. This will increase search time.
- Search Criteria: Multiple matching methods are available and can be combined (all selected criteria must match)
- Structure (default) is a method requiring complete atom/bond matching.
- Smiles compares extended SMILES strings of the query and target structures.
- Tautomer invariant smiles converts query and target structures to standard tautomeric forms before comparison.
- Inchi Key and Molecular Formula are self-explanatory.
- S group data compares canonical representations of S substructure groups.
Comments
0 comments
Article is closed for comments.