JChem PostgreSQL Cartridge FAQ and Known Issues

• FAQ

  • How to cut off datafields from structures stored in sdf format

• Known Issues

  • False similarity search results in the case of molecule types with tautomer=GENERIC parameter

FAQ

How to cut off data fields from structures stored in sdf format

In case you want to remove the data fields from the structures stored in sdf format, the following UPDATE statement can be helpful:

UPDATE <table> SET <structure_column> = substring(<structure_column>::text,'^.*M\ \ END')::molecule('molecule_subtype');

Example:

UPDATE mytable SET mol = substring(mol::text,'^.*M\ \ END')::molecule('sample');

Known Issues

False similarity search results in the case of molecule types with tautomer=GENERIC parameter

In the case molecule types with tautomer=GENERIC parameter, similarity search gives false results. These is no workaround at the moment, please do not execute similarity search in structure columns having molecule type with tautomer=GENERIC parameter.