Chemcentral multi-search

CATEGORY

Structure search

SOURCE

RDKit

DESCRIPTION

Search our “house” databases to find structures similar to any of the input structures

INPUTS

A Dataset of Molecules defining the query structures

OUTPUTS

A Dataset of Molecules containing the hits

OPTIONS

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 for each query structure

ADDITIONAL INFO

Structure search is performed using the RDKit PostgreSQL cartridge. For further information about similarity search consult the docs for the Chemcentral Similarity Search Cell.