/tools/RetroCHEM
RetroCHEM
davidjtoomer/RetroCHEM
4 stars3 forksC++Added February 8, 2026
summary
RetroCHEM is a command-line tool designed for predicting single-step retrosynthetic reactions using graph partitioning techniques. It provides functionalities such as SMILES parsing and conversion to various molecular formats, making it useful for chemists involved in molecular design and synthesis planning.
description
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
topics
chemistryorganic-chemistryretrosynthesissmiles-stringsgraph-partitioning
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