subject:"\[Rdkit\-discuss\] editing molecules"

Re: [Rdkit-discuss] editing molecules

2014-03-03 Thread Greg Landrum

Hi, On Sun, Mar 2, 2014 at 3:57 AM, S.L. Chan slch...@yahoo.com wrote: Good evening, I have some molecules with neutral amidine heads. I would like to make them positively charged. So I do: mol = Chem.MolFromMolFile('input.mol', removeHs=False) q = Chem.MolFromSmarts('[NH]=C[NH2]') for

[Rdkit-discuss] editing molecules

2014-03-01 Thread S.L. Chan

Good evening, I have some molecules with neutral amidine heads. I would like to make them positively charged. So I do: mol = Chem.MolFromMolFile('input.mol', removeHs=False) q = Chem.MolFromSmarts('[NH]=C[NH2]') for mat in mol.GetSubstructMatches(q):