Description

SciDex uses the atom, bond and co-ordinates of the chemical structure to do some calculations and validations:

• add hydrogen's and calculate formula and molecular mass,
• find stereo centers and calculate R/S,
• calculate E/Z for bonds,
• analysing compound names for stereo information,
• find symmetry between atoms (-> assign NMR data),
• validate the drawing for correct valences, overlapping atoms etc.,
• calculate CH analysis and MS molpeaks,
• calculation of SMILES,
• calculation of repeating units of polymers.

This functions are always applied on input processes to a database. The window Edit Structure can be used to test these functions.

SciDex Help 1.1
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