Let's Build a SMILES Parser in Rust

ConclusionPurr is a low-level Rust library for working with SMILES. It currently includes a parser that, while not complete, would not take much effort or knowledge of Rust to finish. A SMILES writer should be straightforward to implement given a depth-first traversal and existing Purr data structures. The combination of a low-levelMolecule implementation as already described, and a Purr reader/writer would create a solid foundation for a future cheminformatics toolkit in Rust.

Source: Depth-First - May 26, 2020 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs