CATEGORY
Structure search
SOURCE
RDKit
DESCRIPTION
Search our “house” databases using similarity search
INPUTS
None
OUTPUTS
A Dataset of Molecules
OPTIONS
| Query Structure | Sketch the query structure (double click to open the sketcher) |
| Table to search | Select from the available tables of structures |
| Similarity Cuttoff | Number between 0 and 1 for the similarity threshold (1 means identical) |
| Fingerprint Type | Select one of the available fingerprint types |
| Similarity Metric | Select the similarity metric to use. |
| Limit | Restrict results to this many hits |
ADDITIONAL INFO
Structure search is performed using the RDKit PostgreSQL cartridge.
Fingerprint Types
We currently support an number of RDKit chemical fingerprints:
| Name | Description |
|---|---|
RDKIT | Chemical hashed fingerprint similar in nature (but not directly equivalent to) Daylight fingerprints |
MORGAN_CONNECTIVITY_2 | Morgan circular fingerprints, similar in nature (but not directly equivalent to) SciTegic’s ECFP4 |
MORGAN_FEATURE_2 | Morgan feature fingerprints, similar in nature (but not directly equivalent to) SciTegic’s FCFP4 |
Other fingerprint types are supported by RDKit, and can be added if there is demand.