readme.txt

CDK Functionality with Gradio Interface
Calculate Descriptors Tab
Input:

SMILES: Enter SMILES strings separated by commas.
Include 3D Coordinates Checkbox: Optional checkbox to include 3D coordinates in output.
Outputs:

MolFile: Textbox displaying MolFile data for the input SMILES.
Download Descriptors as Excel: File download link for the descriptors in Excel format.
Geometric Values Tab
Input:

SMILES: Enter a single SMILES string.
Outputs:

Geometric Values: Text area displaying molecular weight, centroid, mean distance to centroid, and max distance to centroid.
Molecular Structure: Image display of the input molecule.
Check Substructure Tab
Inputs:

SMILES: Input SMILES for the molecule.
Substructure SMILES: SMILES for the substructure to check.
Outputs:

Molecular Structure: Image of the molecule with the substructure highlighted.
Substructure Molecular Structure: Image of the substructure.
Is Substructure Present?: Text label indicating presence or absence of the substructure.
Calculate Similarity Tab
Inputs:

SMILES 1: First SMILES string.
SMILES 2: Second SMILES string.
Output:

Similarity (Tanimoto): Numeric value indicating similarity between the two molecules.
Chemical Reaction Tab
Inputs:

Reaction SMARTS: SMARTS string defining the chemical reaction.
Reactant 1 SMILES: SMILES string for the first reactant.
Reactant 2 SMILES: SMILES string for the second reactant.
Outputs:

Result: Text label indicating the success or failure of the reaction.
Reaction Image: Interactive image showing reactants and products.