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 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 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.