Abstract_syntax_trees_for_smiles

Blazingly fast SMILES Processing

String manipulation is non trivial and resource taxing.

Abstract Syntax Trees

Use of an AST could be helpful for SMILES. An AST has three types of nodes:

• Root Node: no parent and zero or more children nodes
• Interior Node: One parent and one or more children
• Leaf Node: One parent and zero children AST structs are recursive. Interior nodes can be attached become root nodes of their own trees. So assembly of an AST from fragments is possible.

Rust as an Abstract Syntax Tree Design Language

Rust does ASTs good. Static typing is good for validation. The type system is good. Enums good.

The Chemical Elements

Enums are great for representing atoms

Bond kinds

can do enums for bonds too of course lol

BracketSymbol

Same for brackets

AtomKind

The same can be done for AtomKind