GNNPCSAFT CLI

January 24, 2026 · View on GitHub

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.

Implementations with GNNPCSAFT:

GNNPCSAFT APP
GNNPCSAFT MCP
GNNPCSAFT Webapp
GNNPCSAFT Chat

CLI

GNNPCSAFT CLI

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.