Geometry

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AliphaticAtomCount

Returns the number of atoms in the molecule having no aromatic bond (excluding hydrogens).

AliphaticBondCount

Returns the number of non-aromatic bonds in the molecule (excluding bonds of hydrogen atoms).

AliphaticRingCount

Returns the number of those rings in the molecule, which have non-aromatic bonds (SSSR based).

AromaticAtomCount

Returns number of atoms in the molecule having aromatic bonds.

AromaticBondCount

Returns the number of aromatic bonds in the molecule.

AromaticRingCount

Returns the number of aromatic rings in the molecule. This number is calculated from the smallest set of smallest aromatic rings (SSSAR), which might contain rings which are not part of the standard SSSR ring set. As a consequence, the sum of the aliphatic ring count and the aromatic ring count can sometimes be greater than the ring count value. The difference is the sign of a macroaromatic ring system.

AsymmetricAtomCount

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

BalabanIndex

Returns the Balaban distance connectivity of the molecule, which is the average distance sum connectivity.

BondCount

Returns the number of bonds in the molecule including hydrogens.

CarboRingCount

Returns the number of those rings in the molecule, which contain carbon atoms only.

ChainAtomCount

Returns the number of chain atoms (non-ring atoms excluding hydrogens).

ChainBondCount

Returns the number of chain bonds (non-ring bonds excluding bonds of hydrogen atoms).

ChiralCenterCount

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

ConnectedGraph

Returns TRUE if the input molecule graph is connected.

CyclomaticNumber

Returns the smallest number of bonds which must be removed such that no circuit remains. Also known as circuit rank.

DreidingEnergy

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

FusedRingCount

Returns the number of fused rings in the molecule (having common bonds).

FusedAliphaticRingCount

Returns the number of aliphatic rings having common bonds with other rings.

FusedAromaticRingCount

Returns the number of aromatic rings having common bonds with other rings.

HararyIndex

Returns the half-sum of the off-diagonal elements of the reciprocal molecular distance matrix of the molecule.

HeteroAromaticRingCount

Returns number of aromatic heterocycles in the molecule.

HeteroRingCount

Returns the number of those rings in the molecule, which contain hetero atoms.

HyperWienerIndex

Returns a variant of the Wiener index.

LargestRingSize

Returns the size of the largest ring in the molecule.

LargestRingSystemSize

Returns the size of the largest ring system in the input molecule.

MaximalProjectionArea

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

MaximalProjectionRadius

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

MaxZ

Returns the maximum z coordinate of the bounding box.

MinimalProjectionArea

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

MinimalProjectionRadius

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

MinZ

Returns the minimum z coordinate of the bounding box.

MolecularVolume

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

PlattIndex

Returns the sum of the edge degrees of a molecular graph.

RandicIndex

Returns the harmonic sum of the geometric means of the node degrees for each edge.

RingAtomCount

Returns number of ring atoms.

RingBondCount

Returns the number of ring bonds.

RingCount

Returns the number of rings in the molecule. This calculation is based on SSSR (Smallest Set of Smallest Rings).

RingSystemCount

Returns the number of ring systems in the input molecule.

RotatableBondCount

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.

SmallestRingSize

Returns the size of the smallest ring in the molecule.

SmallestRingSystemSize

Returns the size of the smallest ring system in the input molecule.

SzegedIndex

The Szeged index extends the Wiener index for cyclic graphs by counting the number of atoms on both sides of each bond (those atoms only which are nearer to the given side of the bond than to the other), and sum these counts.

You can find additional information about these functions here:

http://www.chemaxon.com/marvin/help/calculations/geometrygroup.html

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