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
Fingerprint Types: ChemCharts offers four fingerprint options for similarity searches: MACCS, AtomPair, Morgan, and Topological (Torsions). Each captures molecular features differently and will produce different similarity rankings for the same structures.
- MACCS Fingerprints is based on 166 public substructures from the original MACCS screens. Appropriate for comparing structures by presence or absence of functional groups and ring systems, but less effective at comparing overall molecular topology.
- Topological (Torsions) and Morgan (circular) fingerprints effectively capture elemental composition and local connectivity patterns.
- AtomPair fingerprints excel at capturing long-range connectivity between atoms.
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