SybylAtomType.hpp File Reference

Definition of constants in namespace CDPL::Chem::SybylAtomType. More...

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Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::Chem
	Contains classes and functions related to chemistry.
	CDPL::Chem::SybylAtomType
	Provides constants for the specification of the Tripos Sybyl atom type.

Variables
const unsigned int	CDPL::Chem::SybylAtomType::UNKNOWN = 0
	Atom with no matching Sybyl atom type. More...
const unsigned int	CDPL::Chem::SybylAtomType::C_3 = 1
	Specifies sp3 Carbon. More...
const unsigned int	CDPL::Chem::SybylAtomType::C_2 = 2
	Specifies sp2 Carbon. More...
const unsigned int	CDPL::Chem::SybylAtomType::C_1 = 3
	Specifies sp Carbon. More...
const unsigned int	CDPL::Chem::SybylAtomType::C_ar = 4
	Specifies an aromatic Carbon. More...
const unsigned int	CDPL::Chem::SybylAtomType::C_cat = 5
	Specifies a Carbocation (C+), used only in a guanidinium group. More...
const unsigned int	CDPL::Chem::SybylAtomType::N_3 = 6
	Specifies sp3 Nitrogen. More...
const unsigned int	CDPL::Chem::SybylAtomType::N_2 = 7
	Specifies sp2 Nitrogen. More...
const unsigned int	CDPL::Chem::SybylAtomType::N_1 = 8
	Specifies sp Nitrogen. More...
const unsigned int	CDPL::Chem::SybylAtomType::N_ar = 9
	Specifies an aromatic Nitrogen. More...
const unsigned int	CDPL::Chem::SybylAtomType::N_am = 10
	Specifies Nitrogen in amides. More...
const unsigned int	CDPL::Chem::SybylAtomType::N_pl3 = 11
	Specifies a trigonal planar Nitrogen. More...
const unsigned int	CDPL::Chem::SybylAtomType::N_4 = 12
	Specifies a positively charged sp3 Nitrogen. More...
const unsigned int	CDPL::Chem::SybylAtomType::O_3 = 13
	Specifies sp3 Oxygen. More...
const unsigned int	CDPL::Chem::SybylAtomType::O_2 = 14
	Specifies sp2 Oxygen. More...
const unsigned int	CDPL::Chem::SybylAtomType::O_co2 = 15
	Specifies Oxygen in carboxylate and phosphate groups. More...
const unsigned int	CDPL::Chem::SybylAtomType::O_spc = 16
	Specifies Oxygen in the Single Point Charge (SPC) water model. More...
const unsigned int	CDPL::Chem::SybylAtomType::O_t3p = 17
	Specifies Oxygen in the Transferable Intermolecular Potential (TIP3P) water model. More...
const unsigned int	CDPL::Chem::SybylAtomType::S_3 = 18
	Specifies sp3 Sulfur. More...
const unsigned int	CDPL::Chem::SybylAtomType::S_2 = 19
	Specifies sp2 Sulfur. More...
const unsigned int	CDPL::Chem::SybylAtomType::S_O = 20
	Specifies Sulfur in sulfoxides. More...
const unsigned int	CDPL::Chem::SybylAtomType::S_O2 = 21
	Specifies Sulfur in sulfones. More...
const unsigned int	CDPL::Chem::SybylAtomType::P_3 = 22
	Specifies sp3 Phosphorous. More...
const unsigned int	CDPL::Chem::SybylAtomType::F = 23
	Specifies Fluorine. More...
const unsigned int	CDPL::Chem::SybylAtomType::H = 24
	Specifies Hydrogen. More...
const unsigned int	CDPL::Chem::SybylAtomType::H_spc = 25
	Specifies Hydrogen in the Single Point Charge (SPC) water model. More...
const unsigned int	CDPL::Chem::SybylAtomType::H_t3p = 26
	Specifies Hydrogen in the Transferable intermolecular Potential (TIP3P) water model. More...
const unsigned int	CDPL::Chem::SybylAtomType::LP = 27
	Specifies a lone pair. More...
const unsigned int	CDPL::Chem::SybylAtomType::Du = 28
	Specifies a dummy atom. More...
const unsigned int	CDPL::Chem::SybylAtomType::Du_C = 29
	Specifies a dummy Carbon. More...
const unsigned int	CDPL::Chem::SybylAtomType::Any = 30
	Specifies any atom. More...
const unsigned int	CDPL::Chem::SybylAtomType::Hal = 31
	Specifies any halogen. More...
const unsigned int	CDPL::Chem::SybylAtomType::Het = 32
	Specifies a heteroatom (N, O, S or P). More...
const unsigned int	CDPL::Chem::SybylAtomType::Hev = 33
	Specifies any heavy atom (non-Hydrogen). More...
const unsigned int	CDPL::Chem::SybylAtomType::Li = 34
	Specifies Lithium. More...
const unsigned int	CDPL::Chem::SybylAtomType::Na = 35
	Specifies Sodium. More...
const unsigned int	CDPL::Chem::SybylAtomType::Mg = 36
	Specifies Magnesium. More...
const unsigned int	CDPL::Chem::SybylAtomType::Al = 37
	Specifies Aluminum. More...
const unsigned int	CDPL::Chem::SybylAtomType::Si = 38
	Specifies Silicon. More...
const unsigned int	CDPL::Chem::SybylAtomType::K = 39
	Specifies Potassium. More...
const unsigned int	CDPL::Chem::SybylAtomType::Ca = 40
	Specifies Calcium. More...
const unsigned int	CDPL::Chem::SybylAtomType::Cr_th = 41
	Specifies Chromium (tetrahedral). More...
const unsigned int	CDPL::Chem::SybylAtomType::Cr_oh = 42
	Specifies Chromium (octahedral). More...
const unsigned int	CDPL::Chem::SybylAtomType::Mn = 43
	Specifies Manganese. More...
const unsigned int	CDPL::Chem::SybylAtomType::Fe = 44
	Specifies Iron. More...
const unsigned int	CDPL::Chem::SybylAtomType::Co_oh = 45
	Specifies Cobalt (octahedral). More...
const unsigned int	CDPL::Chem::SybylAtomType::Cu = 46
	Specifies Copper. More...
const unsigned int	CDPL::Chem::SybylAtomType::Cl = 47
	Specifies Chlorine. More...
const unsigned int	CDPL::Chem::SybylAtomType::Br = 48
	Specifies Bromine. More...
const unsigned int	CDPL::Chem::SybylAtomType::I = 49
	Specifies Iodine. More...
const unsigned int	CDPL::Chem::SybylAtomType::Zn = 50
	Specifies Zinc. More...
const unsigned int	CDPL::Chem::SybylAtomType::Se = 51
	Specifies Selenium. More...
const unsigned int	CDPL::Chem::SybylAtomType::Mo = 52
	Specifies Molybdenum. More...
const unsigned int	CDPL::Chem::SybylAtomType::Sn = 53
	Specifies Tin. More...
const unsigned int	CDPL::Chem::SybylAtomType::MAX_DEFAULT_TYPE = Sn
	Marks the end of the default Sybyl atom types. More...
const unsigned int	CDPL::Chem::SybylAtomType::B = 54
	Specifies Boron. More...
const unsigned int	CDPL::Chem::SybylAtomType::Pt = 55
	Specifies Platinum. More...
const unsigned int	CDPL::Chem::SybylAtomType::MAX_TYPE = Pt
	Marks the end of all supported atom types. More...

Detailed Description

Definition of constants in namespace CDPL::Chem::SybylAtomType.