Defining Custom Groups

Within GCIdentifier, we support the following group-contribution methods:

• Joback's Method
• Original UNIFAC
• (Dortmund) UNIFAC
• gcPC-SAFT
• gcPPC-SAFT
• SAFT-$\gamma$ Mie

There are many more available that we have yet to implement. If you wish do so yourself, then all that needs to be done is define a vector of GCPairs. GCPair is a struct contain the group SMARTS and name:

julia> group = GCPair("[CX4H3]","CH3")

julia> group.name
"CH3"

julia> group.smarts
"[CX4H3]"

While the group name is entirely arbitrary, one must be very careful when defining the SMARTS as this is the information used by GCIdentifier (and MolecularGraph) to identify the groups. To learn more about SMARTS, one can consult:

• Guide to understanding the SMARTS nomenclature
• Tool to visualise SMARTS

Once the user is certain of their SMARTS representation and made the vector of GCPairs, then one can simply feed in this vector (GroupList) into get_groups_from_smiles:

julia> GroupList = [GCPair("[CX4H3]","CH3"),GCPair("[CX4H2]","CH2")]

julia> get_groups_from_smiles("CCCC", GroupList)
("CCCC", ["CH3" => 2, "CH2" => 2])

If you've defined your own GroupList for an existing (or new) group-contribution method, feel free to open a pull request!