@Angelo_Frei @ChemRxiv The quest for proper representation of coordination and organometal complexes for ML is still on and at its infancy. I'd still argue that you need other fingerprints based on string representations which encode the whole molecule: ht
RT @BioInorgChem_UW: "TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson" now p…
RT @hirokaneko226: InChIやSMILESでは扱えない分子でも、分子トポロジーにのみ依存した形式の識別子や記述子を作成できるツールTUCANの論文。molfile v3000に対応。コードはこちら https://t.co/7dYBCFl52V https…
RT @hirokaneko226: InChIやSMILESでは扱えない分子でも、分子トポロジーにのみ依存した形式の識別子や記述子を作成できるツールTUCANの論文。molfile v3000に対応。コードはこちら https://t.co/7dYBCFl52V https…