FLASK-tools

Installation

To install the package, clone the repository and run:

pip install -e .
flask-tools-install --extras all

Or install directly from GitHub:

pip install git+https://github.com/FLASK-LLNL/FLASK-tools.git
flask-tools-install --git-tag main --extras all

Exemplar FLASK-tools MCP servers

Here is a collection of commonly used MCP servers in the FLASK-copilot framework.

• molecular_generation_server.py
• retrosynthesis_reaction_server.py
• SMILES.py
• SMARTS_reactions.py
• FLASKv2_reactions.py
• get_chemprop2_pred.py
• molecule_pricer.py

Using Chemprop tools (calculate_property_hf)

Installation

1.) Installing the ChARGe package with the [chemprop] or [all] options to use the Chemprop MPNN models.

2.) Set Chemprop model checkpoint path as environment variable

export CHEMPROP_BASE_PATH=<LC_PATH_TO_CHEMPROP_MODELS>

Testing Chemprop Installation

from charge.servers.molecular_property_utils import calculate_property_hf
property='density'
calculate_property_hf('COC(=O)COC=O','density')

Expected Result:

[[1.3979296684265137]]

Usage

The property input variable in calculate_property_hf must be set to one of the below properties.

valid_properties = {'density', 'hof', 'alpha','cv','gap','homo','lumo','mu','r2','zpve','lipo'}

Using Chemprice tools

Installation

After installing the ChARGe package, run the additional commands to use the Chemprice tools (getting the commercial price of a SMILES string).

1.) Install chemprice with pip.

pip3 install --no-deps chemprice

2.) Set API key for Chemspace as an environment variable

export CHEMSPACE_API_KEY=<ENTER_YOUR_CHEMSPACE_API_KEY>

Testing Chemprice Installation

from charge.servers.molecular_property_utils import get_molecule_price
smiles='CCO'
get_molecule_price(smiles)

Expected Result:

0.1056

License

Copyright (c) 2025-2026, Lawrence Livermore National Security, LLC. and Binghamton University.

Produced at the Lawrence Livermore National Laboratory and Binghamton University.

SPDX-License-Identifier: Apache-2.0

LLNL-CODE-2006345