rmgpy.molecule.Bond

class rmgpy.molecule.Bond

A chemical bond. The attributes are:

Attribute Type Description
order float The bond type
applyAction()

Update the bond as a result of applying action, a tuple containing the name of the reaction recipe action along with any required parameters. The available actions can be found here.

copy()

Generate a deep copy of the current bond. Modifying the attributes of the copy will not affect the original.

decrementOrder()

Update the bond as a result of applying a CHANGE_BOND action to decrease the order by one.

equivalent()

Return True if other is indistinguishable from this bond, or False otherwise. other can be either a Bond or a GroupBond object.

getOrderNum()

returns the bond order as a number

getOrderStr()

returns a string representing the bond order

getOtherVertex()

Given a vertex that makes up part of the edge, return the other vertex. Raise a ValueError if the given vertex is not part of the edge.

incrementOrder()

Update the bond as a result of applying a CHANGE_BOND action to increase the order by one.

isBenzene()

Return True if the bond represents a benzene bond or False if not.

isDouble()

Return True if the bond represents a double bond or False if not.

isOrder()

Return True if the bond represents a single bond or False if not. This compares floats that takes into account floating point error

NOTE: we can replace the absolute value relation with math.isclose when we swtich to python 3.5+

isSingle()

Return True if the bond represents a single bond or False if not.

isSpecificCaseOf()

Return True if self is a specific case of other, or False otherwise. other can be either a Bond or a GroupBond object.

isTriple()

Return True if the bond represents a triple bond or False if not.

setOrderNum()

change the bond order with a number

setOrderStr()

set the bond order using a valid bond-order character

Bond types

The bond type simply indicates the order of a chemical bond. We define the following bond types:

Bond type Description
S a single bond
D a double bond
T a triple bond
B a benzene bond