Imidazole-Based Dye PCE % in DSSCs Predictor Web App

Based on Elsenety et al., Sci Rep 2024, this tool predicts power-conversion efficiency (PCE%) of imidazole dyes in DSSCs using machine learning and molecular fingerprints.

  • Input: SMILES string
  • Algorithm: MLPRegressor (deep neural net) using Daylight fingerprint
Model Info Launch App Read Paper

Quick Guide: Input Options for PCE Prediction

SMILES Input Example
Option 1: SMILES Format

Draw your dye in a chemical editor (e.g., ChemDraw, RDKit) and copy its SMILES notation. Paste the SMILES string of your dye molecule directly into the input box. Example: O=C(O)C1=CC=CN=C1

Chemical Drawing Tool Example
Option 2: Chemical Drawing Tool

Use the built-in drawing canvas with multi-optional tools to sketch your molecule. The system automatically converts your drawing into SMILES for prediction.

Batch Screening Example
Option 3: Batch Screening

Import multiple SMILES strings from a .txt file or paste them line by line. This allows efficient high-throughput screening of large molecular databases.