GNNPCSAFT CLI

The GNNPCSAFT CLI is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this CLI so the scientific community can access the model's results easily.

You can usually find an app for the project at SourceForge.

The CLI can installed with pipx:

pipx install gnnepcsaftcli

CLI

GNNPCSAFT CLI tool

Usage:

gnnepcsaftcli [OPTIONS] COMMAND [ARGS]...

Options:

• --install-completion: Install completion for the current shell.
• --show-completion: Show completion for the current shell, to copy it or customize the installation.
• --help: Show this message and exit.

Commands:

• pred: Predict PCSAFT parameters from SMILES...

pred

Predict PCSAFT parameters from SMILES with a GNNPCSAFT model

Usage:

pred [OPTIONS]

Options:

• --help: Show this message and exit.