Metadata-Version: 2.5
Name: stjames
Version: 0.0.281
Summary: structured JSON atom/molecule encoding scheme
Project-URL: Homepage, https://github.com/rowansci/stjames
Project-URL: Bug Tracker, https://github.com/rowansci/stjames/issues
License-Expression: MIT
License-File: LICENSE
Requires-Python: >=3.11
Requires-Dist: more-itertools
Requires-Dist: numpy
Requires-Dist: pydantic>=2.4
Requires-Dist: requests
Provides-Extra: rdkit
Requires-Dist: rdkit; extra == 'rdkit'
Description-Content-Type: text/markdown

# stjames

[![pypi](https://img.shields.io/pypi/v/stjames.svg)](https://pypi.python.org/pypi/stjames)
[![License](https://img.shields.io/github/license/rowansci/stjames-public)](https://github.com/rowansci/stjames-public/blob/master/LICENSE)
[![Powered by: uv](https://img.shields.io/badge/-uv-purple)](https://docs.astral.sh/uv)
[![Code style: ruff](https://img.shields.io/badge/code%20style-ruff-000000.svg)](https://github.com/astral-sh/ruff)

## STructured JSON Atom/Molecule Encoding Scheme

<img src='https://raw.githubusercontent.com/rowansci/stjames-public/master/img/james_icon.jpg' width=350>

This is the Rowan schema for passing molecule/calculation data back and forth between different parts of the software.

This is not intended to be run as a standalone library: it's basically just a big composite Pydantic model which does some validation and intelligent default selection.
(A benefit of doing validation on the client side is that it's transparent to the end user—you can see all of the settings that the calculation will use.)

## Development

Install the locked development dependencies and RDKit extra:

```sh
uv sync --locked --extra rdkit
```

RDKit includes its own type stubs. If your existing environment had the separate
`rdkit-stubs` package installed, reinstall RDKit to restore any shared stub files
removed during the update:

```sh
uv sync --locked --extra rdkit --reinstall-package rdkit
```
