molclaw-smiles-fg-editor

What problem does it solve?

Edit and modify molecular structures expressed as SMILES by adding, deleting, or replacing functional groups while avoiding common errors from naive substring matching and preserving stereochemistry and SMILES syntax.

Core Features & Use Cases

• Context-aware functional group identification using a most-specific-to-least-specific hierarchy for oxygen- and nitrogen-containing groups.
• Inventory, classify, filter, modify (add/delete/replace), and validate SMILES with preservation of stereochemical markers and checks for balanced parentheses and ring closures.
• Use cases include requests like "delete hydroxyl", "add nitrile", or "replace amine with carboxyl" where the same SMILES pattern may represent different chemical groups depending on bonding context.

Quick Start

Replace the hydroxyl group in the SMILES CC(O)C with a nitrile and return the validated modified SMILES preserving stereochemistry.