03 CCDC CSD Similarity Search
CCDC CSD Similarity Search This example workflow illustrates the use of the CSD Similarity Search component. Queries may come from various sources and […]
02 CCDC CSD Substructure Search
CCDC CSD Substructure Search This example workflow illustrates the use of the CSD Substructure Search component. Queries may come from various sources, […]
rdkit_2d_renderer_problem
A simple example workflow to show the problem of RDKit 2D depiction renderer has in rendering reaction SMARTS.
Similarity 1-2
Find the most similar compounds to a sketched molecule in a database. Screen the same database against several query structures. [Requires: Canvas]
Similarity 1
Find the most similar compounds to a sketched molecule in a database. Screen the same database against several query structures. [Requires: Canvas]
Substructure 1-2
Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass all the REOS filters. [Requires: […]
Similarity 1-2
Find the most similar compounds to a sketched molecule in a database. Screen the same database against several query structures. [Requires: Canvas]
Substructure 1
Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass all the REOS filters. [Requires: […]
Substructure 1
Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass all the REOS filters. [Requires: […]