: [Rdkit-discuss] Example of the new Coulomb Matrix Feature in RDKit
Dear Henrique,
You can try something like this:
import rdkit
from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem.rdMolDescriptors import CalcCoulombMat
smiles = 'CN1C=NC2=C1C(=O)N(C(=O)N2C)C'
Dear Henrique,
You can try something like this:
import rdkit
from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem.rdMolDescriptors import CalcCoulombMat
smiles = 'CN1C=NC2=C1C(=O)N(C(=O)N2C)C'
caffeine = Chem.MolFromSmiles(smiles, sanitize=True)
caffeine = Chem.AddHs(caffeine)
Dear colleagues, how are you?
I have almost zero experience with RDKit, so forgive me for such a basic
request.
Could anyone provide me an example of the new Coulomb Matrix generator in
RDKit? I intend to iterate through my organometallic molecules stored in a
pandas DataFrame.
Thank you in adv
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