extended-connectivity-fingerprints

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bayer-science-for-a-better-life / neuraldecipher

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

deep-learning computational-chemistry representation-learning smiles extended-connectivity-fingerprints

Updated Oct 1, 2020
Python

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extended-connectivity-fingerprints

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bayer-science-for-a-better-life / neuraldecipher

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