Sentence examples for using a substructure search from inspiring English sources

There are several available open-source cartridges that support molecule storage in a database retrieval using a substructure search query.

Thirdly, the nitro group was truncated from WDR5-0101, and the resulting fragment was used as a substructure search query to retrieve larger analogues.

We can also do this alignment using a substructure.

Finally, MolClass also enables a substructure search using the JME Editor in the event a molecule of interest is not present in the database.

Both pages will perform a substructure search by default, performed using Open Babel, in order to ensure that the maximum number of relavent structures is returned.

A substructure search on 458,329 fragments from ZINC was performed using RDKIT (rdkit.org) (Tversky weights α = 1, β = 0, and γ = 0.6).

It is also possible to search for substrates and products by chemical similarity and substructure using a structure diagram editor or by chemical identifier (CAS, Chemical Name, SMILES, InChI or SMARTS for a substructure search).

For instance a substructure search for "P = O" will have OrChem create a SQL clause using the three bits that are set in the fingerprint of "P = O".

A substructure search is therefore a two step process - ideally the first step uses the fingerprint to screen accurately so that the computationally more expensive second step will have a high ratio of positive verifications.

Figure 4 Result page of a substructure search.

When a substructure search is done, the substructure will be highlighted in the search results (Figure 4).