# FLASK-tools

## Installation

To install the package, clone the repository and run:

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

Or install directly from GitHub:

```bash
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
```python
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
```python
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