Re: [Rdkit-discuss] Request for Assistance with MACCS 166 Fingerprint Calculation for 3D QSAR Study

Hi, Please do not duplicate questions/posts between the mailing list and github discussions. That's spamming the community. -greg On Tue, Apr 23, 2024 at 4:10 PM Ariadna Llop Peiró wrote: > Hello everyone, > > I'm currently working with a dataset of chemical compounds, aiming to > cluster

[Rdkit-discuss] Request for Assistance with MACCS 166 Fingerprint Calculation for 3D QSAR Study

Hello everyone, I'm currently working with a dataset of chemical compounds, aiming to cluster them into different series to create a 3D-QSAR model. Up to this point, I've been using Morgan Fingerprints to generate the descriptors and cluster the compounds based on their Tanimoto Similarity: ```