7.2 Derived Properties of Atoms

7.2.1 GetDegree

The ``GetDegree'' method returns the degree, or total number of bonds attached to an atom, including those to implicit hydrogens.

7.2.2 GetExplicitDegree

The ``GetExplicitDegree'' method returns the explicit degree, or total number of explicit bonds attached to an atom.

7.2.3 GetExplicitHCount

The ``GetExplicitHCount'' method returns the number of explicit hydrogens attached to an atom, i.e. the number of neighbors with atomic number OEElemNo::H.

7.2.4 GetExplicitValence

The ``GetExplicitValence'' method returns the sum of the bond orders of all of the explicit bonds attached to atom.

7.2.5 GetHvyDegree

The ``GetHvyDegree'' method returns the heavy atom degree of an atom, i.e. the number of non-hydrogen atoms bonded to an atom.

7.2.6 GetHvyValence

The ``GetHvyValence'' method returns the heavy atom valence of an atom, i.e. the sum of the bond orders of bonds to non-hydrogen neighbors.

7.2.7 GetParent

The ``GetParent'' method returns an OEMolBase pointer to the parent molecule of a given atom.

7.2.8 GetTotalHCount

The ``GetTotalHCount'' method returns the total hydrogen count, i.e. the total number of hydrogens bonded to an atom, including implicit hydrogens.

7.2.9 GetValence

The ``GetValence'' method returns the sum of all bond orders to an atom, including those to implicit hydrogen atoms.

7.2.10 GetIdx

The ``GetIdx'' method returns the unique atom index of an atom within its parent molecule.

7.2.11 IsCarbon

The ``IsCarbon'' method tests whether the given atom is a carbon, i.e. has atomic number of six (OEElemNo::C).

The ``IsConnected'' method tests whether a bond exists from the calling atom to the atom passed as an argument to the method. If a bond between the two atoms exists, the method returns true. If no bond exists, the method returns false.

7.2.13 IsHalogen

The ``IsHalogen'' method tests whether the given atom is a fluorine, chlorine, bromine, or Iodine. i.e. has one of the following atomic numbers: (OEElemNo::F, OEElemNo::Cl, OEElemNo::Br, OEElemNo::I).

7.2.14 IsHydrogen

The ``IsHydrogen'' method tests whether the given atom is a hydrogen, i.e. has atomic number of one (OEElemNo::H).

7.2.15 IsMetal

The ``IsMetal'' method tests whether the given atom is a metal, i.e. has an atomic number which is classified as a 'B' group element (IB through VIII).

7.2.16 IsNitrogen

The ``IsNitrogen'' method tests whether the given atom is a nitrogen, i.e. has atomic number of seven (OEElemNo::N).

7.2.17 IsOxygen

The ``IsOxygen'' method tests whether the given atom is an oxygen, i.e. has atomic number of eight (OEElemNo::O).

7.2.18 IsPhosphorus

The ``IsPhosphorus'' method tests whether the given atom is a phosphorus, i.e. has atomic number of 15 (OEElemNo::P).

7.2.19 IsPolarHydrogen

The ``IsPolarHydrogen'' method tests whether the given atom is a hydrogen, i.e. has atomic number of one (OEElemNo::H), and is not connected to either a carbon or another hydrogen.

7.2.20 IsSulfur

The ``IsSulfur'' method tests whether the given atom is a sulfur, i.e. has atomic number of 16 (OEElemNo::S).

				OEChem - C++ Theory Manual

				OEChem - C++ Theory Manual