Crate purr

Primitives for reading and writing the Simplified Molecular Line Input Line Entry System (SMILES) language. Based on OpenSMILES. For goals and rationale, see:

• SMILES Formal Grammar
• SMILES Formal Grammar Revisited
• Let’s Build a SMILES Parser in Rust
• Abstract Syntax Trees for SMILES

Modules

feature

Common components used in graph and tree representations.

graph

SMILES adjacency list representation.

read

Reading SMILES representations from strings.

walk

Traversal of an adjacency representation.

write

Writing SMILES string representations.