An interactive chemical viewer for 2D structures of small molecules
mols2grid
mols2grid is an interactive chemical viewer for 2D structures of small molecules, based on RDKit.
Installation
mols2grid was developped for Python 3.6+ and requires rdkit (>=2019.09.1), pandas and jinja2 as dependencies.
To install mols2grid from a clean conda environment:
conda install -c conda-forge 'rdkit>=2019.09.1'
pip install mols2grid
It is compatible with Jupyter Notebook and Google Colab (Visual Studio notebooks and Jupyterlab are not supported) and can run on Streamlit.
Usage
import mols2grid
mols2grid.display("path/to/molecules.sdf",
# RDKit's MolDrawOptions parameters
fixedBondLength=25,
# rename fields for the output document
mapping={"SOL": "Solubility",
"SOL_classification": "Class",
"NAME": "Name"},
# set what's displayed on the grid
subset=["ID", "img", "Solubility"],
# set what's displayed on the tooltips
tooltip=["Name", "smiles", "Class", "Solubility"],
# style for the grid labels