Retrosynthesis Python Packages

retrocast

a framework for ingesting, validating, canonicalizing, and adapting retrosynthesis model outputs to a unified benchmark standard.

retroapi

A wrap retroapi package for retrosynthesis routes and exploring reaction conditions

rxn-reaction-preprocessing

Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.

labmate-mcp

Your AI lab companion — 78 MCP tools for literature, compounds, synthesis, benchwork, peptides & publication writing

molbuilder

From molecule to manufacturing: retrosynthesis, process engineering, cost estimation, and safety analysis. Pure Python, no RDKit required.

molbuilder-client

Python SDK for the MolBuilder REST API