Dear Francois,
I was able to build rdkit 2020_03_4 on my macbook air without any problem.
I have modified only the source url and the relative SHA checksum of the
current rdkit formula.
No other modifications are required.
==> Downloading
Dear rdkit community,
I am trying to customize the scaffolds produced by rdScaffoldNetwork.
I am having difficulty in constructing a reaction SMARTS that can be use to
split fused rings. I would really appreciate suggestions on how to do it.
Example:
What I would like rdScaffoldNetwork to
Dear RDKit Community,
Hope you're all well! I'm a student from UC Berkeley building an
integration between RDKit and MongoDB as part of Google Summer of Code.
The idea of the project is twofold:
1. Provide tools for building a chemically-intelligent MongoDB database.
2. Provide
Chris,
That sounds like a great idea! Optimized similarity and substructure
searches are hard to get right, and most libraries leave it as an exercise
to the reader to choose the right fingerprinting and db structure. I think
the hardest part will be figuring out a robust end-user experience.
Hi all/Greg,
I have a database of sdf.gz files and I want to gzip it in Windows. From the
manual, ForwardSDMolSupplier is found in Chem.rdmolfiles of the 2020.03.01
verson.
class rdkit.Chem.rdmolfiles.ForwardSDMolSupplier((object)arg1,
(AtomPairsParameters)fileobj[, (bool)sanitize=True[,
Hi Joanna,
The usual way to do this is something like:
from rdkit import Chem
suppl = Chem.ForwardSDMolSupplier(gzip.open('G:\Joanna\RDC\rdkit gz
files\pubchem-compound-rnd-1k.sdf.gz'))
-greg
On Thu, Jul 9, 2020 at 4:22 AM ITS RDC wrote:
> Hi all/Greg,
>
> I have a database of sdf.gz files
Hi Greg,
I just omitted the from rdkit import Chem. This is the full code (I tried doing
it in console):
from rdkit import Chem
from rdkit.Chem import rdmolfiles
import gzip
suppl = ForwardSDMolSupplier(gzip.open('G:\Joanna\RDC\rdkit gz
files\pubchem-compound-rnd-1k.sdf.gz'))
Traceback
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