Re: [Rdkit-discuss] is there an issue with my code or with GetNeighbors function ?

2017-09-14 Thread Marta Stępniewska-Dziubińska via Rdkit-discuss
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

Re: [Rdkit-discuss] is there an issue with my code or with GetNeighbors function ?

2017-09-14 Thread Guillaume GODIN
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():

[Rdkit-discuss] is there an issue with my code or with GetNeighbors function ?

2017-09-14 Thread Guillaume GODIN
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

[Rdkit-discuss] is there an issue with my code or with GetNeighbors function ?

2017-09-14 Thread Guillaume GODIN
? 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

[Rdkit-discuss] is there an issue with my code or with GetNeighbors function ?

2017-09-14 Thread Guillaume GODIN
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