Hi,
I was surprised to see that a (dubious) structure that goes through
SanitizeMol OK can fail a subsequent sanitization call:
print("Start")
mol = Chem.MolFromSmiles('C1=n(C)-c=Cn1', sanitize=False)
print("Before first sanitization")
Chem.SanitizeMol(mol)
print("Before second sanitization")
Hi Lukas,
It looks like I forgot to expose the method to change line width to the
Python wrapper, so you can't currently change it using the new drawing code.
Until that's fixed (and I think we can describe the missing wrapper method
as a bug and get it in the next patch release, but I will have
Hi all,
First of all, my configuration is following:
macOS: 10.14
conda: 4.5.11
python: 3.6.6
rdkit: 2018.09.01
I just tried to set bond width for 2D SVG images and I run into situation I
don’t understand much (nothing surprising ☺). I’m aware of 2 ways how to
generate SVG images
Apologies that this reply was so slow. We didn't really have any good
material available to help here and I wanted to at least start putting
something in place before answering.
Here's an initial document that is intended to help answer the "how can I
contribute" question:
Hi,
I think this gist does what you're looking for:
https://gist.github.com/greglandrum/fd488309268cb085be218f26178e13b8
-greg
On Tue, Oct 30, 2018 at 7:20 AM Noki Lee wrote:
> Hi rdkit-discuss,
>
> I'm struggling to add functional groups.
>
> What I want is a new function like below.
>
>
Hi rdkit-discuss,
I'm struggling to add functional groups.
What I want is a new function like below.
Using the new func(smiles1, smiles2, smiles3, **)
it will return as a combined molecule (smiles1 + smiles2 + smiles3) as a
new smiles
connecting between atomic indexes (i1, j), (i2, k).
The
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