Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Variables
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.