Dear Guillaume,
I'm not sure what your code should do and what behavior you expect. I see
that you do not change the value of t when you see a single bond. So maybe
you just do not update this value and print and old one? Also, you iterate
over bonds of atom's last neighbor (so for H you loop
Dear Marta,
this function works now:
from rdkit import Chem
from rdkit.Chem.rdchem import BondType
AROMATIC = BondType.AROMATIC
SINGLE = BondType.SINGLE
DOUBLE = BondType.DOUBLE
TRIPLE = BondType.TRIPLE
def atomtype(mol,atom):
t=1
for linkatoms in atom.GetNeighbors():
Dear all
from rdkit import Chem
from rdkit.Chem.rdchem import BondType
AROMATIC = BondType.AROMATIC
SINGLE = BondType.SINGLE
DOUBLE = BondType.DOUBLE
TRIPLE = BondType.TRIPLE
suppl =
Chem.SDMolSupplier('/Users/GVALMTGG/Downloads/neemp-sources/examples/set00.sdf',removeHs
= False)
i=0
for
?
Dear all
from rdkit import Chem
from rdkit.Chem.rdchem import BondType
AROMATIC = BondType.AROMATIC
SINGLE = BondType.SINGLE
DOUBLE = BondType.DOUBLE
TRIPLE = BondType.TRIPLE
suppl =
Chem.SDMolSupplier('/Users/GVALMTGG/Downloads/neemp-sources/examples/set00.sdf',removeHs
= False)
i=0
Dear all
from rdkit import Chem
from rdkit.Chem.rdchem import BondType
AROMATIC = BondType.AROMATIC
SINGLE = BondType.SINGLE
DOUBLE = BondType.DOUBLE
TRIPLE = BondType.TRIPLE
suppl =
Chem.SDMolSupplier('/Users/GVALMTGG/Downloads/neemp-sources/examples/set00.sdf',removeHs
= False)
i=0
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