Stereochemistry functions in the PostgreSQL OpenEye cartridge

epinephrines.sql

SELECT  canonical_smiles, openeye.has_undef_stereo(canonical_smiles)
FROM    chembl.compound_structures s
JOIN    chembl.chembl_id_lookup i 
        ON s.molregno = i.entity_id AND i.entity_type = 'COMPOUND'
WHERE   i.chembl_id = 'CHEMBL287587' OR i.chembl_id = 'CHEMBL1437';


       canonical_smiles     | has_undef_stereo 
----------------------------+-----------------------
 'NC[C@H](O)c1ccc(O)c(O)c1' | f
 'NCC(O)c1ccc(O)c(O)c1F'    | t
(2 rows)

openeye-count-chiral-atoms.sql

SELECT openeye.count_chiral_atoms('C(Cl)(Br)N');

 count_chiral_atoms 
--------------------
                  1
(1 row)

openeye-create-iupac-name.sql

SELECT openeye.create_iupac_name('C(Cl)(Br)N');

     create_iupac_name     
----------------------------
 'bromo(chloro)methanamine'
(1 row)

openeye-flipper.sql

SELECT openeye.flipper('C(Cl)(Br)N');

              flipper              
------------------------------------
 '{[C@H](N)(Cl)Br,[C@@H](N)(Cl)Br}'
(1 row)

openeye-has-undef-stereo.sql

SELECT openeye.has_undef_stereo('C(Cl)(Br)N');

 has_undef_stereo 
------------------
 t
(1 row)