This repository contains R code to scrape phytochemical data from a target website and extract key drug-likeness properties as defined by Lipinski’s Rule of Five. The script collects following from Indian Medicinal Plants, Phytochemistry And Therapeutics 2.0 (IMPPAT 2.0):

• SMILES: A text representation of a compound’s chemical structure.
• H-Bond Acceptors: The number of hydrogen bond acceptor groups.
• H-Bond Donors: The number of hydrogen bond donor groups.
• LogP: A measure of lipophilicity.
• Molecular Weight (g/mol): The mass of a compound in g/mol.

This project demonstrates how to:

• Read a list of phytochemical identifiers or names from an Excel or CSV file.
• Construct URLs for each phytochemical to access detailed information.
• Scrape the compound’s SMILES and Lipinski properties from the resulting web pages.
• Combine and save the results to an output file (Excel or CSV).

This code serves as a starting point for further analysis, such as evaluating drug-likeness or prioritizing compounds for further study.

The following R packages are required:

• rvest: For parsing HTML.
• dplyr: For data manipulation.
• readxl: For reading Excel files.
• writexl: For writing results to Excel.
• jsonlite: For parsing JSON (if needed).
• httr (optional): For handling HTTP requests if required.

You can install these packages by running:

install.packages(c("rvest", "dplyr", "readxl", "writexl", "jsonlite", "httr"))