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Retrosynthesis Python Packages

Python packages with the GitHub topic retrosynthesis. Sorted by relevance, with stars and monthly downloads.
ischemist
retrocast

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

729 25 3
bruceunx
retroapi

A wrap retroapi package for retrosynthesis routes and exploring reaction conditions

303 0 0
rxn4chemistry
rxn-reaction-preprocessing

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

267 16 0
JonasRackl
labmate-mcp

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

265 1 0
Taylor-C-Powell
molbuilder

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

210 7 0
Taylor-C-Powell
molbuilder-client

Python SDK for the MolBuilder REST API

167 7 0
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