Chemical Data Processing Library C++ API - Version 1.1.1
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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... | |
Definition of constants in namespace CDPL::Chem::SybylAtomType.