SBElementTable

SBElementTable#

This class is used to describe the periodic table in SAMSON.

Typically, this class is used when accessing properties of periodic table elements:

# get the covalent radius of the provided element type
print(SBElementTable.getCovalentRadius(SBElement.Carbon))

Note that convenience attributes and functions exist in samson.SBAtom to access the properties of their element:

print(atom.covalentRadius)

See also

SAMSON SDK: SBMElementTable

class samson.SBElementTable#

Bases: pybind11_object

This class is used to describe the periodic table.

static getAtomicWeight(element: samson.SBElement.ElementType) → samson.SBQuantity.unitsSI#

Returns the atomic weight of a periodic table element.

Parameters:: element (samson.SBElement.ElementType) – A type of the periodic table element
Returns:: An atomic weight of the given periodic table element.
Return type:: samson.SBQuantity

Examples

Get an atomic weight of a periodic table element in Daltons.

>>> atomic_weight = SBElementTable.getAtomicWeight(SBElement.C)
>>> print(atomic_weight.Da)
12.011 Da

static getBlock(element: samson.SBElement.ElementType) → str#

Returns the block of a periodic table element.

Parameters:: element (samson.SBElement.ElementType) – A type of the periodic table element
Returns:: A block of the given periodic table element.
Return type:: str

Examples

Get a block of a periodic table element.

>>> SBElementTable.getBlock(SBElement.Fe)
'd'

static getCovalentRadius(*args, **kwargs)#

Overloaded function.

getCovalentRadius(element: samson.SBElement.ElementType) -> samson.SBQuantity.unitsSI

Returns the covalent radius of a periodic table element.

Parameters:: element (samson.SBElement.ElementType) – A type of the periodic table element
Returns:: A covalent radius of the given periodic table element.
Return type:: samson.SBQuantity

Examples

Get a covalent radius of a periodic table element in angstroms.

>>> covalent_radius = SBElementTable.getCovalentRadius(SBElement.Ar)
>>> print(covalent_radius.angstrom)
1.06 Å

getCovalentRadius(element: samson.SBElement.ElementType, bondType: int) -> samson.SBQuantity.unitsSI

Returns the covalent radius of a periodic table element for bond type bondType (1 for single bond, 2 for double bond, 3 for triple bond, for other values it returns getCovalentRadius())

Parameters:

element (samson.SBElement.ElementType) – A type of the periodic table element
bondType ({1, 2, 3}) – A bond type: 1 - single, 2 - double, 3 - triple.

Returns:

A covalent radius of the given periodic table element for the given bond type.

Return type:

samson.SBQuantity

Examples

Get a covalent radius of a double bond to Carbon in angstroms.

>>> covalent_radius = SBElementTable.getCovalentRadius(SBElement.C, 2)
>>> print(covalent_radius.angstrom)
0.67 Å

static getElectronegativity(element: samson.SBElement.ElementType) → samson.SBQuantity.unitsSI#

Returns the electronegativity of a periodic table element.

Parameters:: element (samson.SBElement.ElementType) – A type of the periodic table element
Returns:: An electronegativity of the given periodic table element (dimensionless).
Return type:: samson.SBQuantity

Examples

Get an electronegativity of a periodic table element.

>>> electronegativity = SBElementTable.getElectronegativity(SBElement.O)
>>> print(electronegativity)
3.44 (dimensionless)

static getElement(element: samson.SBElement.ElementType) → samson.SBElement#: Returns a reference to periodic table element

static getElementName(element: samson.SBElement.ElementType) → str#

Returns the name of the periodic table element.

Parameters:: element (samson.SBElement.ElementType) – A type of the periodic table element
Returns:: A name of the given periodic table element.
Return type:: str

Examples

Get a name of a periodic table element.

>>> SBElementTable.getElementName(SBElement.N)
'Nitrogen'

static getElementSymbol(element: samson.SBElement.ElementType) → str#

Returns the symbol of the periodic table element.

Parameters:: element (samson.SBElement.ElementType) – A type of the periodic table element
Returns:: A symbol of the given periodic table element.
Return type:: str

Examples

Get a symbol of a periodic table element.

>>> SBElementTable.getElementSymbol(SBElement.O)
'O'

static getElementTypeByName(elementName: str) → samson.SBElement.ElementType#

Returns the periodic table element type corresponding to the given name.

Parameters:: elementName (str) – A name of a periodic table element.
Returns:: A type of the periodic table element.
Return type:: samson.SBElement.ElementType

Examples

Get a type of a periodic table element.

>>> SBElementTable.getElementTypeByName('Nitrogen')
<ElementType.Nitrogen: 7>

static getElementTypeBySymbol(elementSymbol: str) → samson.SBElement.ElementType#

Returns the periodic table element type corresponding to the given symbol.

Parameters:: elementSymbol (str) – A symbol of a periodic table element.
Returns:: A type of the periodic table element.
Return type:: samson.SBElement.ElementType

Examples

Get a type of a periodic table element.

>>> SBElementTable.getElementTypeBySymbol('Ca')
<ElementType.Calcium: 20>

static getGroup(element: samson.SBElement.ElementType) → int#

Returns the group of a periodic table element.

Parameters:: element (samson.SBElement.ElementType) – A type of the periodic table element
Returns:: A group of the given periodic table element.
Return type:: int

Examples

Get a group of a periodic table element.

>>> SBElementTable.getGroup(SBElement.S)
16

static getPeriod(element: samson.SBElement.ElementType) → str#

Returns the period of a periodic table element.

Parameters:: element (samson.SBElement.ElementType) – A type of the periodic table element
Returns:: A period of the given periodic table element.
Return type:: str

Examples

Get a period of a periodic table element.

>>> SBElementTable.getPeriod(SBElement.C)
'2'

static getVanDerWaalsRadius(element: samson.SBElement.ElementType) → samson.SBQuantity.unitsSI#

Returns the van der Waals radius of a periodic table element.

Parameters:: element (samson.SBElement.ElementType) – A type of the periodic table element
Returns:: A van der Waals radius of the given periodic table element.
Return type:: samson.SBQuantity

Examples

Get a van der Waals radius of a periodic table element in nanometers.

>>> vdw_radius = SBElementTable.getVanDerWaalsRadius(SBElement.S)
>>> print(vdw_radius.nm)
0.18 nm

static hasOxidationState(element: samson.SBElement.ElementType, value: int) → bool#

Returns True if the element has known oxidation state with the given integer value.

Parameters:

element (samson.SBElement.ElementType) – A type of the periodic table element
value (int) – An oxidation state value

Return type:

bool

static isActinide(element: samson.SBElement.ElementType) → bool#: Returns True if the element is actinide metal

static isAlkaliMetal(element: samson.SBElement.ElementType) → bool#: Returns True if the element is alkali metal

static isAlkalineEarthMetal(element: samson.SBElement.ElementType) → bool#: Returns True if the element is alkaline earth metal

static isDiatomicNonmetal(element: samson.SBElement.ElementType) → bool#: Returns True if the element is diatomic nonmetal

static isHalogen(element: samson.SBElement.ElementType) → bool#: Returns True if the element is halogen

static isLanthanide(element: samson.SBElement.ElementType) → bool#: Returns True if the element is lanthanide metal

static isMetal(element: samson.SBElement.ElementType) → bool#: Returns True if the element is metal

static isMetalloid(element: samson.SBElement.ElementType) → bool#: Returns True if the element is metalloid

static isNobleGas(element: samson.SBElement.ElementType) → bool#: Returns True if the element is noble gas

static isPolyatomicNonmetal(element: samson.SBElement.ElementType) → bool#: Returns True if the element is polyatomic nonmetal

static isPostTransitionMetal(element: samson.SBElement.ElementType) → bool#: Returns True if the element is post-transition metal

static isReactiveNonmetal(element: samson.SBElement.ElementType) → bool#: Returns True if the element is reactive nonmetal

static isTransitionMetal(element: samson.SBElement.ElementType) → bool#: Returns True if the element is transition metal

static metalSubcategory(element: samson.SBElement.ElementType) → samson.SBElement.MetalSubcategory#: Returns the element’s subcategory type in the metal–metalloid–nonmetal trend

static metalSubcategoryString(element: samson.SBElement.ElementType) → str#: Returns the string representation of the element’s subcategory type in the metal–metalloid–nonmetal trend

property numberOfElements#

SBElementTable

Contents

SBElementTable#