Re: [Rdkit-discuss] RDKit: generate fingerprints from ZINC database for cluster analysis

Hi Francesca, technically, it should be possible to read MOL2 files with RDKit (and to convert the structures into SDF, SMILES etc.) I found https://chem-workflows.com/articles/2020/03/23/building-a-multi-molecule-mol2-reader-for-rdkit-v2/ as one example. Having said that, I'm wondering wheth

[Rdkit-discuss] RDKit: generate fingerprints from ZINC database for cluster analysis

Hi, I'm new to RDKit. I need to do a cluster analysis of a database of compounds. I've downloaded 191K compounds from ZINC database in 3D mol2 format and now I need to obtain fingerprints using RDKit. First, I don't understand if it's pos