Re: [Rdkit-discuss] Number of sp3 atoms
Open-Source Cheminformatics and Machine Learning
Brought to you by:
glandrum
From: Andrew D. <da...@da...> - 2020-05-31 15:10:25
|
On May 31, 2020, at 15:23, Chris Swain via Rdkit-discuss <rdk...@li...> wrote: > I’d like to include the number of sp3 atoms, is there an easy way to do this? I don't easily see a function for that. There's rdMolDescriptors.CalcFractionCSP3() which "returns the fraction of C atoms that are SP3 hybridized". You can do it yourself by looking at the atom's hybridization: >>> mol = Chem.MolFromSmiles("CN1C=NC2=C1C(=O)N(C(=O)N2C)C") >>> sum((a.GetHybridization() == Chem.HybridizationType.SP3) for a in mol.GetAtoms()) 3 Cheers, Andrew da...@da... |