Isomers in JChem for Office

Conformer

The calculation generates the stable 3D structures, conformers of a given molecule. The stability of the conformers is estimated through comparing their energy content, calculated in the framework of a molecular mechanics force-field. The 3D structure (conformation) strongly affects the properties and the reactions of molecules.

For more information regarding this plugin, see Conformer Plugin.

ConformerCount

Returns the number of conformers.

HasValidConformer

Returns whether a valid conformer exists for the specified structure.

Stereoisomer

The Stereoisomer Plugin produces all possible stereoisomers of a given compound. The plugin handles both tetrahedral and double bond stereogenic centers. Identical stereo-isomers of a molecule are filtered out; energetically impossible conformations can also be filtered.

For more information regarding this plugin, see Stereoisomer Generator Plugin and Stereo Analysis - calculating stereo descriptors.

StereoIsomerCount

Returns the number of generated stereoisomers of the input molecule.

DoubleBondStereoisomerCount

Returns the number of generated double bond stereoisomers of the input molecule.

TetrahedralStereoisomerCount

Returns the number of generated tetrahedral stereoisomers of the input molecule.

Resonance

Lone pair, radical electron, or formal charge of certain atoms in a molecule can migrate within a delocalized system. Some resonance structures are stable, these structures are called mesomer structures. Our resonance structure generator creates all resonance forms of a molecule.

For more information regarding this plugin, see Resonance Plugin.

ResonantCount

Returns the number of resonant structures.