Detail

MPNN Model to Predict Solvation Energy of Molecules

loganw_globusid/mpnn-solvation-energy
Copy
Logan Ward; Naveen Dandu; Ben Blaiszik; Badri Narayanan; Rajeev S. Assary; Paul C. Redfern; Ian Foster; Larry A. Curtiss
Python static method

Input

List of SMILES strings
Type: list

Output

Solvation energy predictions
Type: dict

Run with DLHub SDK

from dlhub_sdk.client import DLHubClient
X = get_my_data() #replace this
dl = DLHubClient()
dl.run('loganw_globusid/mpnn-solvation-energy', X)

Get More Info with DLHub SDK

from dlhub_sdk.client import DLHubClient
dl = DLHubClient()
dl.describe_servable('loganw_globusid/mpnn-solvation-energy')

DLHub SDK Installation

pip install dlhub_sdk

DLHub SDK documentation