An atom group. This class is based on the
Atom class, except that
it uses atom types instead of elements, and all
attributes are lists rather than individual values. The attributes are:
||The allowed atom types (as
||The allowed numbers of radical electrons (as short integers)|
||The allowed formal charges (as short integers)|
||A string label that can be used to tag individual atoms|
||The number of lone electron pairs|
Each list represents a logical OR construct, i.e. an atom will match the group if it matches any item in the list. However, the radicalElectrons, and charge attributes are linked such that an atom must match values from the same index in each of these in order to match.
Update the atom group 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.
Return a deep copy of the
GroupAtom object. Modifying the
attributes of the copy will not affect the original.
True if other is equivalent to self or
False if not,
where other can be either an
Atom or an
object. When comparing two
GroupAtom objects, this function
respects wildcards, e.g.
R!H is equivalent to
True if the atom has wildcards in any of the attributes:
atomtype, electronpairs, lone pairs, charge, and bond order. Returns
‘’False’’ if no attribute has wildcards.
True if the atom represents an oxygen atom or
True if other is the same as self or is a more
specific case of self. Returns
False if some of self is not
included in other or they are mutually exclusive.
True if the atom represents an sulfur atom or
Returns: a class :Atom: object analagous to the GroupAtom
This makes a sample, so it takes the first element when there are multiple options inside of self.atomtype, self.radicalElectrons, self.lonePairs, and self.charge
Reset the cached structure information for this vertex.