Hi,
That's a really old example and I'm no longer even sure what was in that
file.
Fortunately you can try the example with any sdf file or sdf.gz file that
you have, you don't need that exact file.
-greg
On Wed, Nov 6, 2019 at 10:49 PM Peng Yu wrote:
> Hi,
>
>
Yes, I can confirm that this is a problem caused by changes in Pandas
v0.25.x
Now we just need to figure out what those changes are and how to work
around them.
Here's a github issue to track the problem:
https://github.com/rdkit/rdkit/issues/2673
-greg
On Tue, Nov 5, 2019 at 12:21 PM Jan
Hi,
https://www.rdkit.org/docs/Cookbook.html#clustering-molecules
I'd like to try the above example. Where can the file zdd.sdf.gz be
downloaded? Thanks.
--
Regards,
Peng
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Hi,
It seems that rdkit and openbabel share some common functionality.
Could anybody help me understand the difference between them? What is
the best use of each tool? Thanks.
--
Regards,
Peng
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Greg,
You hit the nail on the head! I did attempt to use it for a substructure
search with the intention of restricting valence states, but I screwed up and
forgot the Chem.MergeQueryHs() command!
I did end up taking a different approach as described in an older RDkit blog
post [1] using
Hi Paolo,
Thank you very much for this! This clarified issues I hadn’t even thought
about yet
Cheers
Markus
From: Paolo Tosco
Sent: Tuesday, November 5, 2019 2:49 PM
To: Markus Heller ; rdkit-discuss
(rdkit-discuss@lists.sourceforge.net)
Subject: Re: [Rdkit-discuss] Explicit H in
Awesome, thanks very much!
Markus
On Wed, Nov 6, 2019 at 7:49 AM Greg Landrum wrote:
> Hi Markus,
>
> try: from rdkit.ML.Scoring import Scoring
>
> We could make this a bit easier to discover...
>
> -greg
>
>
> On Wed, Nov 6, 2019 at 4:18 PM Markus Metz wrote:
>
>> Hello all:
>> I just came
Hi Markus,
try: from rdkit.ML.Scoring import Scoring
We could make this a bit easier to discover...
-greg
On Wed, Nov 6, 2019 at 4:18 PM Markus Metz wrote:
> Hello all:
> I just came across the description of this package on rdkit.org.
> However, it seems there is not much to import.
> When
Hi,
For reasons to complicated to get into here, I ended up with a molecule
containing a =CH2 in which one of the hydrogens was explicit and had E/Z
stereo info. For example, consider [H]/C=C/F.
I was surprised that RemoveHs() refused to remove the hydrogen, although
later I found that that's
Hello all:
I just came across the description of this package on rdkit.org.
However, it seems there is not much to import.
When I type
from rdkit.ML.Scoring import 'tab' in a jupyter notebook I am getting
Scoring
__doc__
__file__
__name__
__package__
Can you please clarify if and maybe when this
Hi Goutam,
The RDKit doesn't have an implementation of the Wiener index[1]
I don't seem to have copies of all those old papers anymore, but assuming
that the wikipedia page about the Wiener index has the definition correct (
https://en.wikipedia.org/wiki/Wiener_index), here's a crude
Dear Members,
I want to calculate Wiener Index for my molecule.
Could you help me how do I calculate the same using rdKit command.
Thanks and Best Regards,
Goutam
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Hi Zhang,
this looks like a bug triggered by molecules whose Y size is very small,
such as all molecules which are constituted by a single, horizontal bond:
https://github.com/rdkit/rdkit/issues/2762
Cheers,
p.
On 11/04/19 07:14, Shengde wrote:
Hi,
I try to draw molecules in a grid
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