As you know, jupyter-notebook (or lab) is not only powerful but also useful tool for chemoinformatics.
And I can’t do any chemonformatics tasks without RDKit. RDKit has many useful tools of course rdkit can render high quality molecules on jupyter notebook. Today I would like to share new tool for rendering molecules on jupter notebook. The package name is ‘mols2grid’. ;) The url is below.
https://github.com/cbouy/mols2grid
You can install mols2grid with pip command.
$ pip install mols2grid
mols2grid can render molecules from rdkit molecules object, SDF and pandas dataframe.
And the object can retain selected molecules. The image is shown below.
I think it’s useful for ad hoc analysis or filtering molecules with visual inspection.
Thank for developing such kinds of nice open source package. I really appreciate it.
And I uploaded today’s code on to my gist. ;)
Is life worth living? 