Dear Ian,
print(Chem.MolToMolBlock(ps[0][0]))
produces:
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
6.49520.75000. O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0. C 0 0 0 0 0 0 0 0 0 0 0 0
3.89710.75000. C 0
Hi all, I'm finding that the line recall/edit function is broken in the
Python 3.6.5 interpreter from miniconda3 installation of RDKit, i.e. the
arrow keys just type out the escape sequences.
If I use miniconda2 instead it's fine. Also line recall/edit works in the
system (Kubuntu 18.04.1)
Hi Steeve, you have an imine bond in your smarts instead of an aromatic
bond. It cannot match.
[image: image.png]
Best,
Alexis
On Tue, 18 Sep 2018 at 15:30, Stephen O'hagan
wrote:
> Hi folks,
>
>
>
> This looks as if HasSubstructMatch should return TRUE, so why is it FALSE?
> [Python 3.6,
Hi folks,
This looks as if HasSubstructMatch should return TRUE, so why is it FALSE?
[Python 3.6, RDKit 2017.09.3]
from rdkit import Chem
from rdkit.Chem import Draw
patt =
Hi all, sorry I realise you're probably all busy down in Chemistry with the
meeting to give a quick answer to a problem I'm having with
GetSubstructMatch. Basically I need to get the mapping between the
reactants and the products in the form of the atom indices in the product
Smiles in the order
Dear RDKit community,
I am planning to use RDKit (incl. the cartridge) with an existing C# .NET
environment on Windows. I see that Windows & .NET is not a focus of RDKit, yet
to me the following two options seem most promising:
- Installing Anaconda, Postgresql and the cartridge on
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