Hi Jason,
The MMFF94 force field uses a different aromaticity model from the
RDKit; to restore the traditional RDKit aromaticity model you may
useChem.SetAromaticity():
from cresset import flare
from rdkit import Chem
from rdkit.Chem import AllChem
m =
I noticed that I'm getting a different substructure match depending on
whether I have called the MMFF optimization. This is reproducible in
python with
>> m = Chem.MolFromSmiles("Cc1(Oc2cnc(=O)[nH]c2)c1")
>> m1 = Chem.AddHs(m)
>> m2 = Chem.Mol(m1)
>> AllChem.EmbedMolecule(m2);
>>
Hi, all,
I tried to install the cartridge for Postgres.
I am using ubuntu 18.04 and postgres 9.6
However, when I typed this commond:
/home/hat/anaconda3/envs/my-rdkit-env/bin/initdb -D /var/www/rdkit
I saw following errors. I don't know how to fix it. Does anyone have a
correct input file to
Just wanted to chime in that I'm also excited by this functionality!
an alternative to the SVG classes would be to nest atoms and bonds in svg
groups;
You could also put the atoms and bonds in their own groups if it was easy:
...
...
...
That being said, I'm
Sure. I don't have my Mac with me, so that'll need to wait until I'm back
in Basel on the weekend.
-greg
On Tue, Feb 5, 2019 at 2:39 PM Lukas Pravda wrote:
> If it is not too much trouble to ask, please build it for mac os (10.14.3)
> python 3.6.x.
>
>
>
> Thanks!
>
> Lukas
>
>
>
> *From:
If it is not too much trouble to ask, please build it for mac os (10.14.3)
python 3.6.x.
Thanks!
Lukas
From: Greg Landrum
Date: Tuesday, 5 February 2019 at 13:40
To: Lukas Pravda
Cc: RDKIT mailing list
Subject: Re: [Rdkit-discuss] Bond tags in SVGs
On Tue, Feb 5, 2019 at
Dear RDKitters,
To those of you who are interested in Matched Pairs analysis:
mmpdb, a library for doing large-scale MMP analysis, has been updated to
version 2.2. This update introduces three new features that enable reducing
the size of the database created.
These are:
On Tue, Feb 5, 2019 at 12:23 PM Lukas Pravda wrote:
>
>
> Thanks for this. It looks excellent!! Is there a way how I can test this?
> Other than cloning and compiling the repository? So far I have been using
> rdkit solely from python and its conda builds, so don’t really know how to
> test it.
Hi Greg,
Thanks for this. It looks excellent!! Is there a way how I can test this? Other
than cloning and compiling the repository? So far I have been using rdkit
solely from python and its conda builds, so don’t really know how to test it.
If I understand this correctly, the atom and
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