gnnepcsaftcli 0.5.1

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GNNePCSAFT CLI

The project focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT.

Currently, the model takes into account the hard-chain, dispersive, and associative terms of PC-SAFT. Future work on polar and ionic terms is being studied.

Code is being developed mainly in Pytorch (PyG).

You can find a model deployed in a Desktop App at SourceForge.

A CLI to use a model can be found at GNNePCSAFT CLI and installed with pipx:

pipx install gnnepcsaftcli

CLI

GNNePCSAFT 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 GNNePCSAFT model

Usage:

pred [OPTIONS]

Options:

• --help: Show this message and exit.