On Sun, May 11, 2014 at 9:50 AM, Greg Landrum wrote:
> I have uploaded 32-bit and 64-bit Windows binaries for Python 2.7 and, in
> response to a couple of requests, 32-bit and 64-bit Windows binaries for
> Java.
Talking about Java, I think I am not building the wrappers in the RPMs
for Fedora/Ce
Hi Greg,
I've noticed the following:
>>> m = Chem.MolFromSmarts("[O]=[O+]-[O-]")
>>> print Chem.MolToSmarts(m)
O=[O&+]-[O&-]
>>> print Chem.MolToSmiles(m)
O=OO
In order to have a correct SMILES for it I do:
>>> smiles = Chem.MolToSmarts(m).replace("&". "")
>>> m1 = Chem.MolFromSmiles(smiles)
>>>
Hi Christos,
On Mon, May 12, 2014 at 12:35 PM, Christos Kannas wrote:
>
> I've noticed the following:
> >>> m = Chem.MolFromSmarts("[O]=[O+]-[O-]")
> >>> print Chem.MolToSmarts(m)
> O=[O&+]-[O&-]
> >>> print Chem.MolToSmiles(m)
> O=OO
>
> In order to have a correct SMILES for it I do:
> >>> smile
