__future__ import print_function
In : from rdkit import Chem
ImportError Traceback (most recent call last)
> 1 from rdkit import Chem
Thanks for the info.
That's exactly what I want. I want to download the compound in any format
(smiles/mol/sdf) for which I only have the Substance ID.
On Fri, Dec 1, 2017 at 8:06 PM, Jason Biggs <jasondbi...@gmail.com> wrote:
> What you do will depen
On Thu, Dec 14, 2017 at 1:14 AM, Greg Landrum <greg.land...@gmail.com>
> On Thu, Dec 14, 2017 at 6:35 AM, Francois BERENGER <
> beren...@bioreg.kyushu-u.ac.jp> wrote:
>> On 12/14/2017 02:10 PM, Greg Landrum wrote:
> In what way? Given a single PubChem compound or substance ID you just want
> to pull the smiles or molfile into RDKit?
> On 01/12/17 17:26, Sundar wrote:
> Hi RDkit users,
> I was wondering if RDkit has a means of downloading comp
How do I sanitize it to fix these errors without losing its charge and 3D
Or how to disregard all these errors and get all the molecules read with
Check out the vibrant
Hi RDkit users,
I was wondering if RDkit has a means of downloading compounds from Pubchem.
Also let me other ways that helps here.
Check out the vibrant tech community on one of the world's most
> setting up a python function to query this shouldn't be difficult.
> Jason Biggs
> On Fri, Dec 1, 2017 at 12:51 PM, Sundar <jubilantsun...@gmail.com> wrote:
Hi RDKit users,
Is it possible to pick a subset of (diverse) compounds that have less than
a particular Tanimoto coefficient (for eg. 0.7) from a larger set using
The current version of the Diverse Picker picks a diverse set based on a
"number of compounds" instead of Tanimoto score.
How to reduce the space between each row of images while using
Draw.MolsToGridImage to render an image?
Currently the default space is unnecessarily big.
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