mols2grid
10 minutes of fame: mols2grid ¶
Author: Paul Czodrowski
Date: 02.09.2021
 http://www.czodrowskilab.org/ |
 http://twitter.com/czodrowskipaul |
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 http://www.czodrowskilab.org/music |
 http://github.com/czodrowskilab |
Inspired by Pat Walter's (https://github.com/PatWalters/chem_tutorial, https://twitter.com/wpwalters) recent talk (recorded: https://youtu.be/2ZjerAGS_IQ)
Pat gave a talk (slides: https://github.com/PatWalters/chem_tutorial/blob/main/2021_08_19_Chem_Tutorial.pdf; code: https://github.com/PatWalters/chem_tutorial) as part of the RSC CICAG Open Chemical Sciences workshop series.
As an interesting matter of fact Pat is using binder (www.mybinder.org) for direct access and execution of his notebooks (https://mybinder.org/v2/gh/PatWalters/chem_tutorial/HEAD): this is awesome!
from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole
from rdkit.Chem import Draw
from rdkit.Chem import rdDepictor
IPythonConsole.ipython_useSVG = True
rdDepictor.SetPreferCoordGen(True)
import mols2grid
mols = [x for x in Chem.SDMolSupplier("example_compounds.sdf")]
Here comes the cool thing: mols2grid for a neat display of a list of molecules¶
mols2grid (https://github.com/cbouy/mols2grid) is developed by Cédric Bouysset (https://twitter.com/cedricbouysset, https://cedric.bouysset.net/) and can be simply installed via conda
mols2grid.display(mols)