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Does CORINA use the 2D information and the specification of the chiral centers?

April 26, 2017Centers chiral specification

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Does CORINA use the 2D information and the specification of the chiral centers?

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CORINA does not need the 2D information (or structure depict) of a molecule but the connection table (CT) information of a molecule. This information is provided in standard file formats for chemical information (such as MDL SDFile or SMILES). CORINA can also generate a 3D structure from an input SDFile if all (2D) coordinates are set to zero (SMILES also does not provide 2D information). Since the first commercial version of CORINA, it is fully aware of stereochemistry. CORINA interprets stereo descriptors in SMILES (@ and @@ for tetrahedral centers; // and /\ for double bonds) and SDFiles (wedge symbols in the bond block; parity flags in the atom block). Furthermore, CORINA is able to interpret input 3D structures and to determine the correct stereo chemistry from the 3D information.