Re: [Rdkit-discuss] CalcNumAtoms import error

Hi Ivan and Axel, Thanks upgrading to the last version works, Cheers Chris > On 14 Jul 2022, at 13:37, Ivan Tubert-Brohman > wrote: > > Hi Chris, > > Please try a more recent version of RDKit. I believe this function was added > in the 2021.09 release. > > Hope this helps, > Ivan > > >

Re: [Rdkit-discuss] CalcNumAtoms import error

Hi Chris, this might not be a great help, but it works for me on Ubuntu 22.04 with RDKit 2021.09.5: import rdkit print(rdkit.__version__) from rdkit import Chem from rdkit.Chem.rdMolDescriptors import CalcNumAtoms m = Chem.MolFromSmiles("c1c1C(=O)NC") print(CalcNumAtoms(m)) Output:

Re: [Rdkit-discuss] CalcNumAtoms import error

Hi Chris, Please try a more recent version of RDKit. I believe this function was added in the 2021.09 release. Hope this helps, Ivan On Thu, Jul 14, 2022 at 7:04 AM Chris Swain via Rdkit-discuss < rdkit-discuss@lists.sourceforge.net> wrote: > Hi, > > If I try > > from

Re: [Rdkit-discuss] fragment 3D molecules with BRICS

Renato, it seems that FragmentOnBRICSBonds and BRICS.BRICSDecompose work differently. The first returns a mol object from which you can get the fragments using GetMolFrags (as you did), while the second returns a list of strings containing the fragments. I'm not sure if you can recover 3D info

[Rdkit-discuss] CalcNumAtoms import error

Hi, If I try from rdkit.Chem.rdMolDescriptors import CalcNumAtoms I get cannot import name 'CalcNumAtoms' from 'rdkit.Chem.rdMolDescriptors' I can import a range of other descriptors fine Using Python 3.7.6 and RDKit 2020.09.1 Cheers Chris ___