@andrewwhite01 @DrBobClark1 @jwmay @baoilleach @andreasbender If it's of interest, I once looked at collisions occurring even before the folding / mod hashing, so increasing the length of the binary fp is only part of the solution. E.g. ChEMBL24 encoded wi
So many people using ECFP / Morgan fingerprints at #AIChem21 while MHFP is just a from rdkit.Chem.rdMHFPFingerprint import MHFPEncoder MHFPEncoder().EncodeSmiles("Cc1cnnc1") away 😊 Check out a notebook: https://t.co/kz5ucrvaeg Check out the paper: http
RT @hirokaneko226: ECFPに基づく新しいfingerprintであるMHFP6(MinHash fingerprint, up to six bonds)の論文。各原子周りの6つの結合までのすべての環状構造をSMILESで取り出しMinHash法を利用。EC…
RT @hirokaneko226: ECFPに基づく新しいfingerprintであるMHFP6(MinHash fingerprint, up to six bonds)の論文。各原子周りの6つの結合までのすべての環状構造をSMILESで取り出しMinHash法を利用。EC…
RT @hirokaneko226: ECFPに基づく新しいfingerprintであるMHFP6(MinHash fingerprint, up to six bonds)の論文。各原子周りの6つの結合までのすべての環状構造をSMILESで取り出しMinHash法を利用。EC…
RT @hirokaneko226: ECFPに基づく新しいfingerprintであるMHFP6(MinHash fingerprint, up to six bonds)の論文。各原子周りの6つの結合までのすべての環状構造をSMILESで取り出しMinHash法を利用。EC…
RT @hirokaneko226: ECFPに基づく新しいfingerprintであるMHFP6(MinHash fingerprint, up to six bonds)の論文。各原子周りの6つの結合までのすべての環状構造をSMILESで取り出しMinHash法を利用。EC…
RT @hirokaneko226: ECFPに基づく新しいfingerprintであるMHFP6(MinHash fingerprint, up to six bonds)の論文。各原子周りの6つの結合までのすべての環状構造をSMILESで取り出しMinHash法を利用。EC…
ECFPに基づく新しいfingerprintであるMHFP6(MinHash fingerprint, up to six bonds)の論文。各原子周りの6つの結合までのすべての環状構造をSMILESで取り出しMinHash法を利用。ECFP4と比べて2桁の計算速度向上。ソースコードはこちらhttps://t.co/jPexV7ejD9 https://t.co/nS4M9r6507
RT @skepteis: @rapodaca @markussitzmann Good read. We recently published a fingerprint which is based on a method borrowed from computation…
RT @skepteis: @rapodaca @markussitzmann Good read. We recently published a fingerprint which is based on a method borrowed from computation…
@rapodaca @markussitzmann Good read. We recently published a fingerprint which is based on a method borrowed from computational linguistics. We interpreted a molecule as a document rather than a word and constructed a shingling from it in order to then min
RT @jcheminf: new: "A probabilistic molecular fingerprint for big data settings" https://t.co/GPVEX2OW95 https://t.co/ZVy57iEtXP
RT @jcheminf: new: "A probabilistic molecular fingerprint for big data settings" https://t.co/GPVEX2OW95 https://t.co/ZVy57iEtXP
RT @jcheminf: new: "A probabilistic molecular fingerprint for big data settings" https://t.co/GPVEX2OW95 https://t.co/ZVy57iEtXP
RT @jcheminf: new: "A probabilistic molecular fingerprint for big data settings" https://t.co/GPVEX2OW95 https://t.co/ZVy57iEtXP
RT @jcheminf: new: "A probabilistic molecular fingerprint for big data settings" https://t.co/GPVEX2OW95 https://t.co/ZVy57iEtXP
new: "A probabilistic molecular fingerprint for big data settings" https://t.co/GPVEX2OW95 https://t.co/ZVy57iEtXP
RT @reymondgroup: Our paper "A probabilistic molecular fingerprint for big data settings" by @skepteis and @jrjrjlr has just been published…
RT @reymondgroup: Our paper "A probabilistic molecular fingerprint for big data settings" by @skepteis and @jrjrjlr has just been published…
RT @reymondgroup: Our paper "A probabilistic molecular fingerprint for big data settings" by @skepteis and @jrjrjlr has just been published…
RT @reymondgroup: Our paper "A probabilistic molecular fingerprint for big data settings" by @skepteis and @jrjrjlr has just been published…
RT @reymondgroup: Our paper "A probabilistic molecular fingerprint for big data settings" by @skepteis and @jrjrjlr has just been published…
Molecules are documents and substructures are words. Now with 100% more fingerprint! :-). I'm especially looking forward to see how the fingerprints compare against ECFP in #MachineLearning / #ai. #drugdiscovery #chemistry #cheminformatics #linguistics
Our paper "A probabilistic molecular fingerprint for big data settings" by @skepteis and @jrjrjlr has just been published by @jcheminf. https://t.co/op96hJvx2j https://t.co/ECN5sDGOPr