Re: [Rdkit-discuss] using GetNumConjGrps and similar functions

Hi German, GetNumConjGrps is not a function of the Chem module, but a method of the ResonanceMolSupplier class. You have to create a resonance mol supplier object first, for example: >>> supp = Chem.ResonanceMolSupplier(mol) >>> supp.GetNumConjGrps() 2 Hope this helps, Ivan On Tue, Sep 28,

[Rdkit-discuss] using GetNumConjGrps and similar functions

Hello, I am trying to use: https://www.rdkit.org/docs/source/rdkit.Chem.rdchem.html#rdkit.Chem.rdchem.ResonanceMolSupplier.GetNumConjGrps But I keep getting this error message: module 'rdkit.Chem' has no attribute 'GetNumConjGrps I'd like to use this to find the conjugated group number as

[Rdkit-discuss] SVG depiction with fonts?

Hi all, I recently upgraded to RDKit 2021.3 from the March 2020 version. With last year's release, I was able to tweak the generated SVG depictions to replace characters (e.g., where we used "*" in a SMILES but really wanted "M" for a metal center) or change the font-weight and font-size.

Re: [Rdkit-discuss] Parsing a PDB file with atoms that are too close, causing bad bond

> PDB files have no bond information, This is not true. The chemistry is specified in the Chemical Component Dictionary using the residue identifier (so it's a reference to a chemical description, it's not embedded). https://www.wwpdb.org/data/ccd https://github.com/pdbeurope/ccdutils