Detail

A short title for the servable

loganw_globusid/mpnn_features
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Logan Ward

Model that generates the molecular representation learned by an MPNN model trained to predict atomization energy using QM9

Python static method
chemists

Input

List of SMILES strings
Type: list

Output

Molecular features
Type: ndarray
Shape: ['None', 'None']

Run with DLHub SDK

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

Get More Info with DLHub SDK

from dlhub_sdk.client import DLHubClient
dl = DLHubClient()
dl.describe_servable('loganw_globusid/mpnn_features')

DLHub SDK Installation

pip install dlhub_sdk

DLHub SDK documentation