OverviewΒΆ
The code is organized in to 3 main groups:
Data Structures
Objects that hold data.
Examples
- Atom
- Bond
- Bonding Descriptor
Methods
Functions that can transform, compute, display, etc. things about the data structure.
Examples
- Parse Tree
- Graph
- Fingerprint
Constructor
Functions that can be used to construct data structures.
Examples
- add_atom()
- add_bond()
- insert_branch()
The typical flow of data through the code is:
flowchart LR
Constructor --> Data_Structures
Data_Structures --> Methods
Note: the constructor is often called from the data_structure. Specifically, BigSMILES will pass the BigSMILES string
to the constructor to create itself.