git clone https://github.com/the-ahuja-lab/SynGlue.git

SynGlue API Client

SynGlue is a minimal Python client for the SynGlue web API at https://synglue.ahujalab.iiitd.edu.in/. It allows you to submit design and screen jobs, check job status, and download results programmatically.

Installation

Install the package and its only dependency:

pip install synglue requests

Usage Example

from synglue import SynGlue

# Initialize the client
client = SynGlue()

# Submit a design job
design_result = client.submit_design(target="EGFR", threshold=80)
print("Design job response:", design_result)

# Check design job status
design_status = client.design_status(job_id=design_result["job_id"])
print("Design job status:", design_status)

# Download design results (when job is complete)
# client.download_design(job_id=design_result["job_id"], out_path="design_results.zip")

# --- SCREENING EXAMPLE ---

# Submit a screen job with a list of molecules
molecules = [
	{"name": "Aspirin", "smiles": "CC(=O)Oc1ccccc1C(=O)O"},
	{"name": "Imatinib", "smiles": "CC1=CC=CC=C1"}
]
screen_result = client.submit_screen(molecules=molecules)
print("Screen job response:", screen_result)

# Check screen job status
screen_status = client.screen_status(job_id=screen_result["job_id"])
print("Screen job status:", screen_status)

# Download screen results (when job is complete)
# client.download_screen(job_id=screen_result["job_id"], out_path="screen_results.csv")

Methods

• submit_design(target, threshold=75.0)
• design_status(job_id)
• download_design(job_id, out_path)
• submit_screen(molecules)
• submit_screen_csv(csv_path)
• screen_status(job_id)
• download_screen(job_id, out_path)
• health_check()

See the source code for full method documentation.

Prerequisites

• Python 3.7 or higher
• requests (for API calls)

License

SynGlue is licensed under the MIT License. See LICENSE for more details.

Dependencies

Prerequisites

• Python 3.7 or higher
• requests (for API calls)

Install the required package:

pip install requests

No other dependencies are required for the SynGlue API client.

License

SynGlue is licensed under the MIT License. See LICENSE for more details.