PyQSARToolbox¶
PyQSARToolbox is a lightweight Python client for interacting with a locally running QSAR Toolbox Web API instance.
Features¶
- Discover calculators, QSAR models, profilers, workflows, metabolism simulators.
- Search chemicals by CAS, name, SMILES, or internal IDs.
- Retrieve endpoint trees, metadata, and experimental data.
- Apply QSAR models and profiling operations programmatically.
Installation¶
pip install pyqsartoolbox
For development (tests + docs):
pip install -e .[dev]
Quick Start¶
from pyqsartoolbox import QSARToolbox
# Replace with your local toolbox port
qs = QSARToolbox(port=62008)
print(qs.toolbox_version())
chem = qs.search_name("benzene")[0]
print(chem["ChemId"], chem["Names"])