Hi Navid,
the Descriptors module is not auto-imported when Chem is imported.
So the first example will work if you do:
from rdkit import Chem
import rdkit.Chem.Descriptors
Chem.Descriptors.MolWt(Chem.MolFromSmiles('CC'))
Cheers,
p.
On 23/01/2020 17:26, Navid Shervani-Tabar wrote:
Thanks,
Thanks, Paolo! That worked! But let me get this straight, if I use
from rdkit import Chem
Chem.Descriptors.MolWt(Chem.MolFromSmiles('CC'))
it does not work, but when I do
from rdkit import Chem
from rdkit.Chem import Descriptors
Descriptors.MolWt(Chem.MolFromSmiles('CC'))
it works. Shouldn't
Hi Navid,
try adding
import rdkit.Chem.Descriptors
before attempting to use MolWt.
Cheers,
p.
On 23/01/2020 17:02, Navid Shervani-Tabar wrote:
Update: I was able to go back to square one. Using RDKit-2019.09.3.0 I
still get the error
module 'rdkit.Chem' has no attribute 'Descriptors'
Update: I was able to go back to square one. Using RDKit-2019.09.3.0 I
still get the error
module 'rdkit.Chem' has no attribute 'Descriptors'
when using Chem.Descriptors.MolWt.
Navid
On Thu, Jan 23, 2020 at 9:37 AM Navid Shervani-Tabar
wrote:
> Hello,
>
> I was trying to use the MolWt
Hi Greg, many thanks for your quick response. That's exactly what I was
after. In addition, the quality of the new drawing code is superb.
Best,
Alexis
On Thu, 23 Jan 2020 at 10:03, Greg Landrum wrote:
> Hi Alexis,
>
> It's not currently possible to control the widths or colors of particular
>
Hello,
I was trying to use the MolWt function in RDKit. I tried
Chem.Descriptors.MolWt but I got
module 'rdkit.Chem' has no attribute 'Descriptors'
I thought that might be related to the fact that I used the 2019.03
version. So I updated using
conda install -c conda-forge rdkit
But now when I
Thomas,
Could you double check if your VM has the same set of instructions as your
host? For hardware popcounts, which are used to accelerate fingerprint
operations, they might have profound impact on performance. SSE4.2 is
probably the one that is used in the RDKit (at least this is stated in
On Wed, Jan 22, 2020 at 5:42 PM Peter S. Shenkin wrote:
>
> I still believe that Acepentalene should not be recognized by RDKit as
> aromatic, because there is no ring that contains 4n+2 electrons. The fact
> that counting bonds not in the outer ring gives 10 electrons should not
> make the
Hi Alexis,
It's not currently possible to control the widths or colors of particular
bonds in the molecular renderings, but you can certainly highlight
arbitrary bonds (and the color of those highlights) in the molecular
drawing.
This is controlled using the highlightBondColors argument to
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