Instructions
Input Data

1. By inputting SMILES string(s)
2. By uploading file (*.sdf/*.csv/*.txt)
3. By drawing molecule from editor below

Molecular descriptors calculation

Based on the input data, related 512-dimensional vector characteri-zation will be calculated through encoder network.

Output File

The information about the SMILES strings, structure graphs and final status will be presented at the Summary Page. The calculated descriptors are also available for saving (*.csv).

Calculation

  • 1. To ensure molecular encoding successfully, the validity of input SMILES strings should be confirmed in advance.
  • 2. Please ensure the correct file format when input molecular information.