Geometry

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Plugin description link: http://www.chemaxon.com/products/calculator-plugins/geometry/

JCAngle

Return the angle between three predefined atoms in the input molecule.

JCAsymmetricAtom

Returns TRUE if a specified atom of the input molecule is an asymmetric atom, FALSE otherwise.

JCAsymmetricAtomCount

Returns the number of asymmetric atoms (having four different ligands).

JCChiralCenter

Returns TRUE if a specified atom of the input molecule is a tetrahedral stereogenic center, FALSE otherwise.

JCChiralCenterCount

Returns the number of tetrahedral stereogenic centers in the input molecule.

JCConnected

Returns TRUE if two predefined atoms are in the same connected component of the input molecule.

JCConnectedGraph

Returns TRUE if the input molecule graph is connected.

JCDihedral

Returns the dihedral of four predefined atoms in the input molecule.

JCDistance

Returns the distance between two predefined atoms in the input molecule.

JCDistanceDegree

Returns the distance degree of a specified atom in the input molecule.

JCDreidingEnergy

calculates the energy related to the 3D structure (conformation) of the molecule using dreiding force field.

JCHeavyAtomCount

Returns the number of heavy atoms in the molecule.

JCMaximalProjectionArea

calculates the maximum of projection areas of the conformer, based on the van der Waals radius (in Å2).

JCMaximalProjectionRadius

calculates the radius for the maximal projection area of the conformer (in Å).

JCMinimalProjectionArea

calculates the minimum of projection areas of the conformer, based on the van der Waals radius (in Å2).

JCMinimalProjectionRadius

calculates the radius for the minimal projection area of the conformer (in Å).

JCMolecularVolume

Calculates the van der Waals volume of the molecule (in Å3).

JCMaxZ

Returns the maximum z coordinate of the bounding box.

JCMinZ

Returns the minimum z coordinate of the bounding box.

JCRotatableBondCount

Returns the number of rotatable bonds in the molecule. Unsaturated bonds, and single bonds connected to hydrogens or terminal atoms, single bonds of amides, sulphonamides and those connecting two hindered aromatic rings (having at least three ortho substituents) are considered non-rotatable.

JCValence

Returns the sum of bond orders and query H atoms of an atom in the specified molecule.


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