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,
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
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.
> 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
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