chemflow-client 0.1.0

Public Python client for ChemFlow 3D chat editing

chemflow-client

Public Python client for ChemFlow 3D chat editing.

Supported Python versions: 3.9+

Install

pip install chemflow-client

Notebook widget support is optional:

pip install "chemflow-client[notebook]"

For contributors who want to run the full test suite:

pip install -e ".[dev,notebook]"

Usage

Blocking Python API:

from ase.build import molecule
from chemflow_client import chat3d

atoms = molecule("H2O")
updated_atoms, text = chat3d(
    atoms,
    "change the H-O-H angle to 110 degrees",
)

generated_atoms, text = chat3d(
    atoms=None,
    prompt="generate methane",
)

JupyterLab

Async notebook widget:

from chemflow_client import Chat3DWidget

widget = Chat3DWidget()
widget

widget.get_atoms()

If you install notebook extras into an already running Jupyter session, restart the kernel before creating the widget.

Configure

Create an API key at https://chemflow.cloud/user-center/api-keys.

You can configure the client with environment variables:

export CHEMFLOW_API_KEY="cfsk_xxx"
export CHEMFLOW_BASE_URL="http://localhost:8000"  # optional

You can also pass configuration as arguments to chat3d(...) or Chat3DWidget(...):

from chemflow_client import Chat3DWidget, chat3d

updated_atoms, text = chat3d(
    atoms=None,
    prompt="generate methane",
    api_key="cfsk_xxx",
)

widget = Chat3DWidget(api_key="cfsk_xxx")