Chemcentral Similarity Search

CATEGORY

Structure search

SOURCE

RDKit

DESCRIPTION

Search our “house” databases using similarity search

INPUTS

None

OUTPUTS

A Dataset of Molecules

OPTIONS

Query StructureSketch the query structure (double click to open the sketcher)
Table to searchSelect from the available tables of structures
Similarity CuttoffNumber between 0 and 1 for the similarity threshold (1 means identical)
Fingerprint TypeSelect one of the available fingerprint types
Similarity MetricSelect the similarity metric to use.
LimitRestrict 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:

NameDescription
RDKITChemical hashed fingerprint similar in nature (but not directly equivalent to) Daylight fingerprints
MORGAN_CONNECTIVITY_2Morgan circular fingerprints, similar in nature (but not directly equivalent to) SciTegic’s ECFP4
MORGAN_FEATURE_2Morgan 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.