Search our “house” databases using similarity search
A Dataset of Molecules
|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|
Structure search is performed using the RDKit PostgreSQL cartridge.
We currently support an number of RDKit chemical fingerprints:
| ||Chemical hashed fingerprint similar in nature (but not directly equivalent to) Daylight fingerprints|
| ||Morgan circular fingerprints, similar in nature (but not directly equivalent to) SciTegic’s ECFP4|
| ||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.