/tools/neuraldecipher
neuraldecipher
bayer-science-for-a-better-life/neuraldecipher
26 stars9 forksPythonAdded February 4, 2026
summary
Neuraldecipher is a tool that implements a method for reverse-engineering extended-connectivity fingerprints (ECFPs) back to their corresponding molecular structures. It utilizes deep learning techniques to facilitate the generation and analysis of molecular representations, making it useful for cheminformatics applications.
description
Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures" by Tuan Le, Robin Winter, Frank Noé and Djork-Arné Clevert
topics
extended-connectivity-fingerprintssmilesrepresentation-learningdeep-learningcomputational-chemistry
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