CDPL::Chem::SybylAtomType Namespace Reference

Provides constants for the specification of the Tripos Sybyl atom type. More...

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

Detailed Description

Provides constants for the specification of the Tripos Sybyl atom type.

Variable Documentation

UNKNOWN

const unsigned int CDPL::Chem::SybylAtomType::UNKNOWN = 0

Atom with no matching Sybyl atom type.

C_3

const unsigned int CDPL::Chem::SybylAtomType::C_3 = 1

Specifies sp3 Carbon.

C_2

const unsigned int CDPL::Chem::SybylAtomType::C_2 = 2

Specifies sp2 Carbon.

C_1

const unsigned int CDPL::Chem::SybylAtomType::C_1 = 3

Specifies sp Carbon.

C_ar

const unsigned int CDPL::Chem::SybylAtomType::C_ar = 4

Specifies an aromatic Carbon.

C_cat

const unsigned int CDPL::Chem::SybylAtomType::C_cat = 5

Specifies a Carbocation (C+), used only in a guanidinium group.

N_3

const unsigned int CDPL::Chem::SybylAtomType::N_3 = 6

Specifies sp3 Nitrogen.

N_2

const unsigned int CDPL::Chem::SybylAtomType::N_2 = 7

Specifies sp2 Nitrogen.

N_1

const unsigned int CDPL::Chem::SybylAtomType::N_1 = 8

Specifies sp Nitrogen.

N_ar

const unsigned int CDPL::Chem::SybylAtomType::N_ar = 9

Specifies an aromatic Nitrogen.

N_am

const unsigned int CDPL::Chem::SybylAtomType::N_am = 10

Specifies Nitrogen in amides.

N_pl3

const unsigned int CDPL::Chem::SybylAtomType::N_pl3 = 11

Specifies a trigonal planar Nitrogen.

N_4

const unsigned int CDPL::Chem::SybylAtomType::N_4 = 12

Specifies a positively charged sp3 Nitrogen.

O_3

const unsigned int CDPL::Chem::SybylAtomType::O_3 = 13

Specifies sp3 Oxygen.

O_2

const unsigned int CDPL::Chem::SybylAtomType::O_2 = 14

Specifies sp2 Oxygen.

O_co2

const unsigned int CDPL::Chem::SybylAtomType::O_co2 = 15

Specifies Oxygen in carboxylate and phosphate groups.

O_spc

const unsigned int CDPL::Chem::SybylAtomType::O_spc = 16

Specifies Oxygen in the Single Point Charge (SPC) water model.

O_t3p

const unsigned int CDPL::Chem::SybylAtomType::O_t3p = 17

Specifies Oxygen in the Transferable Intermolecular Potential (TIP3P) water model.

S_3

const unsigned int CDPL::Chem::SybylAtomType::S_3 = 18

Specifies sp3 Sulfur.

S_2

const unsigned int CDPL::Chem::SybylAtomType::S_2 = 19

Specifies sp2 Sulfur.

S_O

const unsigned int CDPL::Chem::SybylAtomType::S_O = 20

Specifies Sulfur in sulfoxides.

S_O2

const unsigned int CDPL::Chem::SybylAtomType::S_O2 = 21

Specifies Sulfur in sulfones.

P_3

const unsigned int CDPL::Chem::SybylAtomType::P_3 = 22

Specifies sp3 Phosphorous.

F

const unsigned int CDPL::Chem::SybylAtomType::F = 23

Specifies Fluorine.

H

const unsigned int CDPL::Chem::SybylAtomType::H = 24

Specifies Hydrogen.

H_spc

const unsigned int CDPL::Chem::SybylAtomType::H_spc = 25

Specifies Hydrogen in the Single Point Charge (SPC) water model.

H_t3p

const unsigned int CDPL::Chem::SybylAtomType::H_t3p = 26

Specifies Hydrogen in the Transferable intermolecular Potential (TIP3P) water model.

LP

const unsigned int CDPL::Chem::SybylAtomType::LP = 27

Specifies a lone pair.

Du

const unsigned int CDPL::Chem::SybylAtomType::Du = 28

Specifies a dummy atom.

Du_C

const unsigned int CDPL::Chem::SybylAtomType::Du_C = 29

Specifies a dummy Carbon.

Any

const unsigned int CDPL::Chem::SybylAtomType::Any = 30

Specifies any atom.

Hal

const unsigned int CDPL::Chem::SybylAtomType::Hal = 31

Specifies any halogen.

Het

const unsigned int CDPL::Chem::SybylAtomType::Het = 32

Specifies a heteroatom (N, O, S or P).

Hev

const unsigned int CDPL::Chem::SybylAtomType::Hev = 33

Specifies any heavy atom (non-Hydrogen).

Li

const unsigned int CDPL::Chem::SybylAtomType::Li = 34

Specifies Lithium.

Na

const unsigned int CDPL::Chem::SybylAtomType::Na = 35

Specifies Sodium.

Mg

const unsigned int CDPL::Chem::SybylAtomType::Mg = 36

Specifies Magnesium.

Al

const unsigned int CDPL::Chem::SybylAtomType::Al = 37

Specifies Aluminum.

Si

const unsigned int CDPL::Chem::SybylAtomType::Si = 38

Specifies Silicon.

K

const unsigned int CDPL::Chem::SybylAtomType::K = 39

Specifies Potassium.

Ca

const unsigned int CDPL::Chem::SybylAtomType::Ca = 40

Specifies Calcium.

Cr_th

const unsigned int CDPL::Chem::SybylAtomType::Cr_th = 41

Specifies Chromium (tetrahedral).

Cr_oh

const unsigned int CDPL::Chem::SybylAtomType::Cr_oh = 42

Specifies Chromium (octahedral).

Mn

const unsigned int CDPL::Chem::SybylAtomType::Mn = 43

Specifies Manganese.

Fe

const unsigned int CDPL::Chem::SybylAtomType::Fe = 44

Specifies Iron.

Co_oh

const unsigned int CDPL::Chem::SybylAtomType::Co_oh = 45

Specifies Cobalt (octahedral).

Cu

const unsigned int CDPL::Chem::SybylAtomType::Cu = 46

Specifies Copper.

Cl

const unsigned int CDPL::Chem::SybylAtomType::Cl = 47

Specifies Chlorine.

Br

const unsigned int CDPL::Chem::SybylAtomType::Br = 48

Specifies Bromine.

I

const unsigned int CDPL::Chem::SybylAtomType::I = 49

Specifies Iodine.

Zn

const unsigned int CDPL::Chem::SybylAtomType::Zn = 50

Specifies Zinc.

Se

const unsigned int CDPL::Chem::SybylAtomType::Se = 51

Specifies Selenium.

Mo

const unsigned int CDPL::Chem::SybylAtomType::Mo = 52

Specifies Molybdenum.

Sn

const unsigned int CDPL::Chem::SybylAtomType::Sn = 53

Specifies Tin.

MAX_DEFAULT_TYPE

const unsigned int CDPL::Chem::SybylAtomType::MAX_DEFAULT_TYPE = Sn

Marks the end of the default Sybyl atom types.

B

const unsigned int CDPL::Chem::SybylAtomType::B = 54

Specifies Boron.

Pt

const unsigned int CDPL::Chem::SybylAtomType::Pt = 55

Specifies Platinum.

MAX_TYPE

const unsigned int CDPL::Chem::SybylAtomType::MAX_TYPE = Pt

Marks the end of all supported atom types.