precursors2pixels

Combinatorial Organic LED Ligand Generator

Collection of cheminformatics scripts to perform SMARTS reactions between a set of organic precursors to generate ligands for Ir(III) based phosphorescent LEDs.

Prerequisites

This script requires the following Python packages:

• pandas
• tqdm
• rdkit
• mols2grid

Input Data

We demonstrate its use through carbene-based ligand generation. The script requires two CSV files containing the SMILES strings and identifiers of the halides and imidazoles to be used in the reaction. These files should be named aromatic_halides_with_id.csv and imidazoles_with_id.csv respectively, and should be placed in the input_data/ directory.

The CSV files should have the following structure:

halide_identifier	halide_SMILES
id1	SMILES1
id2	SMILES2
...	...

and

imidazole_identifier	imidazole_SMILES
id1	SMILES1
id2	SMILES2
...	...

Output Data

The script writes the resulting carbene ligands to a CSV file named combinatorial_carbene_ligands.csv.gz in the output_data/ directory. This file includes the identifiers and SMILES strings of the halides and imidazoles used to generate each ligand, as well as a unique identifier and the SMILES string for each ligand.

The output CSV file has the following structure:

ligand_identifier	ligand_SMILES	halide_identifier	halide_SMILES	imidazole_identifier	imidazole_SMILES
id1	SMILES1	id2	SMILES2	id3	SMILES3
...	...	...	...	...	...

Usage

You can run the script using Python 3 as follows:

python generate_carbene_ligand_table.py