l)
else:
charged.append(nmol)
break
charged.remove(parent)
smiles = ".".join([Chem.MolToSmiles(x) for x in neutrals+charged])
print(smiles)
On Mon, Feb 22, 2021 at 7:41 PM Good Eats wrote:
> Hi all,
>
> I am trying to convert ionic sal
Hi all,
I am trying to convert ionic salts into their covalent forms. I devised a
reaction transformation to do this, but am running into problems getting to
work correctly.
e.g. C([O-])([O-])=O.[Na+].[Na+] --> C([O][Na])([O][Na])=O
[Cl-].[Li+].C(C)(C)[Mg]Cl-->[Cl][Li].C(C)(C
I notice that if I pass a mol object (derived from a molblock with the
chiral flag set) through GetMolFrags(), the resulting chiral molecules do
not have the chiral flag set when new molblocks are generated. I include a
molfile at the end that can be used to demonstrate this with the code
below. Am
I ran into something similar a Mac running High Sierra. I never got a
straight update to work. The solution was to first explicitly conda
uninstall rdkit, and then reinstall after it had been completely removed.
Best of luck!
On Thu, Feb 7, 2019 at 7:38 AM Czodrowski, Paul <
paul.czodrow...@tu-do
ou can take a look at the code to see how
> that is done.
>
> -greg
>
>
> On Sun, Jan 20, 2019 at 11:08 PM Good Eats wrote:
>
>> Okay Thanks Greg.
>>
>> After more digging, I can confirm that GenerateDepictionMatching2DStructure
>>
example of how I can
rebuild the wrapper with these extra functions included?
Thank you.
On Tue, Jan 15, 2019 at 9:56 AM Greg Landrum wrote:
>
> On Mon, Jan 14, 2019 at 9:39 PM Good Eats wrote:
>
>>
>> A followup question: the reason I am looking to use RDKit in VB.NET i
are all included as part
> of the nuget package (at least I see them when I download the package and
> look at its contents):
> [image: image.png]
>
> You might want to check to see if Visual Basic somehow isn't finding these.
>
>
>
> On Sat, Jan 12, 2019 at 7:24 AM Good E
Hi,
I want to use RDKit within a Visual Basic program I have written. A bit of
searching showed that a .NET wrapper for RDKit is available through the
VisualBasic NuGet package manager. I was able to use NuGet to add the
RDKit2DotNet package to my project. In the code I add the following and get
a
In many chemical drawing programs, there exists a "2D Clean" function. This
function usually has two tiers of cleaning. The first tier clean is mild:
standardizing bond lengths and bond angles, but leaving the general
conformation intact. The second tier is stronger: completely recomputing
the 2D c
9 matches
Mail list logo
