Hi Peng,
In addition to the Daylight documentation on SMILES, there is also OpenSMILES,
which OpenBabel supports:
http://opensmiles.org/
And IUPAC is in the early stages of building on OpenSMILES, with IUPAC SMILES+:
https://github.com/IUPAC/IUPAC_SMILES_plus
Vin
-Original Message-
What is the relationship between openbabel and rdkit? What is best
fingerprint nowadays for the purpose of the method described in the paper
that I mentioned? Thanks.
On Wed, Nov 6, 2019 at 3:49 PM Francois Berenger wrote:
> On 06/11/2019 08:34, Peng Yu wrote:
> > Hi,
> >
> > Relating protein ph
Hi,
I got the following error to load pybel in openbabel python module. Does
anybody know what is wrong? Thanks.
$ brew info open-babel
open-babel: stable 3.0.0 (bottled), HEAD
Chemical toolbox
https://openbabel.org
/usr/local/Cellar/open-babel/3.0.0 (328 files, 19.5MB) *
Poured from bottle on
