Hi Brian,
I was working on a study to deduce molecular structures given ECFP fingerprints and came across your open question on the rdkit mailing-list (https://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg07851.html). I really enjoyed reading the discussion in the mailing list which presented also references to related work (thanks to Nils !). We have just published a preprint on a study to reverse-engineer molecular structures given ECFP descriptors: https://chemrxiv.org/articles/Neuraldecipher_-_Reverse-Engineering_ECFP_Fingerprints_to_Their_Molecular_Structures/12286727. Our learning approach maps ECFPs to latent molecular descriptors which are then decoded back to SMILES representation. I don’t know how to directly respond to the open thread on sourceforge, so I hope sending this email suffices. (Mail is also sent to rdkit-mailinglist, Nils Weskamp and Andrew Dalke). Best regards, Tuan Tuan Le Ph.D Student Research Scientist Machine Learning Research //////////////////// Bayer AG Research & Development, Pharmaceuticals Machine Learning Research Müllerstr. 178, Building S110/702 13353 Berlin, Germany
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