8.2 Derived Properties of Atoms

8.2.1 GetDegree

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

8.2.2 GetExplicitDegree

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

8.2.3 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.

8.2.4 GetExplicitValence

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

8.2.5 GetHvyDegree

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

8.2.6 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.

8.2.7 GetParent

The "GetParent" method returns an OEMolBase pointer to the parent of a given atom.

8.2.8 GetTotalHCount

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

8.2.9 GetValence

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

8.2.10 GetIdx

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

8.2.11 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.

8.2.13 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).

8.2.14 IsHydrogen

The "IsHydrogen" method tests whether the given atom is a hydrogen, i.e. has atomic number of one (OEElemNo_H).

8.2.15 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).

8.2.16 IsNitrogen

The "IsNitrogen" method tests whether the given atom is a nitrogen, i.e. has atomic number of seven (OEElemNo_N).

8.2.17 IsOxygen

The "IsOxygen" method tests whether the given atom is an oxygen, i.e. has atomic number of eight (OEElemNo_O).

8.2.18 IsPhosphorus

The "IsPhosphorus" method tests whether the given atom is a phosphorus, i.e. has atomic number of 15 (OEElemNo_P).

8.2.19 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.

8.2.20 IsSulfur

The "IsSulfur" method tests whether the given atom is a sulfur, i.e. has atomic number of 16 (OEElemNo_S).

				OEChem - Python Theory Manual

				OEChem - Python Theory Manual