PyRank

Retrosynthesis Python Packages

Python packages with the GitHub topic retrosynthesis. Sorted by relevance, with stars and monthly downloads.
kent-tokyo
renkin

RENKIN is an open-source retrosynthesis engine for computer-aided synthesis planning (CASP) that automatically discovers optimal chemical reaction routes from a target molecule back to cheap, commercially available starting materials.

15K 3 0
ischemist
retrocast

RetroCast: A Unified Format for Multistep Retrosynthesis

2K 26 5
JonasRackl
labmate-mcp

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

767 2 0
Taylor-C-Powell
molbuilder

Professional-grade molecular engineering toolkit: atoms to retrosynthesis to process engineering

364 7 0
rxn4chemistry
rxn-reaction-preprocessing

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

342 16 0
Taylor-C-Powell
molbuilder-client

Python SDK for the MolBuilder REST API

288 7 0
bruceunx
retroapi

AIChemist 智能化学

244 0 0