fastmolwidget 0.5.1__tar.gz

fastmolwidget-0.5.1/LICENSE

@@ -0,0 +1,24 @@
+BSD 2-Clause License
+
+Copyright (c) 2026, Daniel Kratzert
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice, this
+   list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice,
+   this list of conditions and the following disclaimer in the documentation
+   and/or other materials provided with the distribution.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

fastmolwidget-0.5.1/PKG-INFO

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+Metadata-Version: 2.3
+Name: fastmolwidget
+Version: 0.5.1
+Summary: A PyQt widget to display crystal structures
+Keywords: chemistry,crystallography,qt,widget,molecule
+Author: Daniel Kratzert
+Author-email: Daniel Kratzert <dkratzert@gmx.de>
+License: BSD 2-Clause License
+         
+         Copyright (c) 2026, Daniel Kratzert
+         
+         Redistribution and use in source and binary forms, with or without
+         modification, are permitted provided that the following conditions are met:
+         
+         1. Redistributions of source code must retain the above copyright notice, this
+            list of conditions and the following disclaimer.
+         
+         2. Redistributions in binary form must reproduce the above copyright notice,
+            this list of conditions and the following disclaimer in the documentation
+            and/or other materials provided with the distribution.
+         
+         THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+         AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+         IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+         DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+         FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+         DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+         SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+         CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+         OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+         OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+Classifier: Development Status :: 4 - Beta
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Intended Audience :: Science/Research
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Software Development :: User Interfaces
+Requires-Dist: gemmi>=0.7.5
+Requires-Dist: numpy>=2.2.0
+Requires-Dist: qtpy>=2.4.3
+Requires-Dist: shelxfile>=22
+Requires-Dist: pyqt6>=6.9.0 ; extra == 'pyqt6'
+Requires-Dist: pyside6-essentials>=6.11.0 ; extra == 'pyside6'
+Requires-Python: >=3.12
+Project-URL: Homepage, https://github.com/dkratzert/Fastmolwidget
+Project-URL: Repository, https://github.com/dkratzert/Fastmolwidget
+Project-URL: Issues, https://github.com/dkratzert/Fastmolwidget/issues
+Provides-Extra: pyqt6
+Provides-Extra: pyside6
+Description-Content-Type: text/markdown
+
+# Fastmolwidget
+
+**A PyQt/PySide6 widget to display crystal structures**
+
+Fastmolwidget is a lightweight, embeddable Qt widget that renders molecular and crystal structures in 2D projection with interactive mouse controls. 
+It supports anisotropic displacement parameter (ADP) ellipsoids, ball-and-stick diagrams, and plain sphere representations — 
+all drawn with a pure-Python QPainter backend (no OpenGL required).
+
+## Screenshot
+
+![Fastmolwidget showing an ORTEP-style crystal structure](https://github.com/dkratzert/Fastmolwidget/raw/main/docs/images/screenshot.png)
+
+*View of a crystal structure from a CIF file with ADP ellipsoids. The control bar allows toggling display options interactively.*
+
+## Features
+
+- **ADP ellipsoids** at the 50 % probability level, rendered from anisotropic displacement parameters
+- **Ball-and-stick** and **isotropic sphere** representations as fallbacks or when speed is more important than detail
+- **Interactive mouse controls**: rotate (left-drag), zoom (right-drag), pan (middle-drag), scroll wheel to resize labels
+- **Atom and bond selection**: single click or Ctrl+click for multi-selection; emits `atomClicked` / `bondClicked` Qt signals
+- **Hydrogen visibility toggle**
+- **Atom label display toggle** with adjustable font size
+- **Bond width** adjustment via spin box
+- **Multiple file formats**: CIF, SHELX `.res`/`.ins`, and plain XYZ. More to come...
+- **Embeddable** — `MoleculeWidget` is a plain `QWidget` subclass; drop it into any layout
+- **Ready-to-use** `MoleculeViewerWidget` bundles the renderer with a full control bar
+
+## Supported File Formats
+
+| Extension | Format | Notes |
+|-----------|--------|-------|
+| `.cif` | Crystallographic Information File | Reads atoms, unit cell, and ADPs |
+| `.res` / `.ins` | SHELXL instruction file | Reads atoms and unit cell via [shelxfile](https://github.com/dkratzert/ShelXFile) |
+| `.xyz` | Standard XYZ coordinate file | Cartesian coordinates, no cell or ADPs |
+
+## Installation
+
+```bash
+pip install fastmolwidget
+```
+
+By default, `fastmolwidget` installs **without a concrete Qt binding**.
+Install one binding explicitly via extras:
+
+```bash
+pip install "fastmolwidget[pyside6]"
+pip install "fastmolwidget[pyqt6]"
+```
+
+**Requirements**: Python >= 3.12, NumPy, gemmi, shelxfile, qtpy, and either PySide6 or PyQt6.
+
+## Quick Start
+
+### Standalone viewer
+
+```python
+from qtpy.QtWidgets import QApplication
+from fastmolwidget import MoleculeViewerWidget
+
+app = QApplication([])
+viewer = MoleculeViewerWidget()
+viewer.load_file("structure.cif")
+viewer.show()
+app.exec()
+```
+
+### Embedding in your own layout
+
+```python
+from fastmolwidget import MoleculeWidget, MoleculeLoader
+
+mol = MoleculeWidget(parent=self)
+loader = MoleculeLoader(mol)
+# The loader recognizes the file format from the extension and populates `mol` accordingly
+loader.load_file("structure.cif")
+
+# drop `mol` into any QLayout
+layout.addWidget(mol)
+```
+
+### Loading a different file at runtime
+
+```python
+viewer.load_file("new_structure.res")
+```
+
+### Reacting to atom / bond clicks
+
+```python
+mol.atomClicked.connect(lambda label: print(f"Clicked atom: {label}"))
+mol.bondClicked.connect(lambda a, b: print(f"Clicked bond: {a}–{b}"))
+```
+
+## Mouse Controls
+
+| Action | Effect |
+|--------|--------|
+| Left-drag | Rotate the molecule |
+| Right-drag | Zoom in / out |
+| Middle-drag | Pan the view |
+| Scroll wheel | Increase / decrease label font size |
+| Left-click | Select a single atom or bond |
+| Ctrl + Left-click | Toggle multi-selection |
+
+## Control Bar Options (`MoleculeViewerWidget`)
+
+| Control | Default | Description |
+|---------|---------|-------------|
+| Show ADP | ✓ | Toggle ORTEP ellipsoid / isotropic sphere rendering |
+| Show Labels | ✗ | Toggle non-hydrogen atom labels |
+| Round Bonds | ✓ | Switch between 3D-shaded and flat bond drawing |
+| Show Hydrogens | ✓ | Show or hide hydrogen atoms and their bonds |
+| Bond Width | 3 | Stroke width for bonds (1–15 px) |
+
+## API Overview
+
+### `MoleculeViewerWidget(parent=None)`
+
+A self-contained widget combining `MoleculeWidget` with the control bar described above.
+
+- `load_file(path)` — load a structure file (format auto-detected from extension)
+- `render_widget` — read-only property exposing the underlying `MoleculeWidget`
+
+### `MoleculeWidget(parent=None)`
+
+The low-level renderer widget. It is a plain `QWidget` subclass that you can drop into any layout.
+Provide atom data directly via `open_molecule()` instead of loading a file through `MoleculeLoader`.
+
+#### Qt Signals
+
+| Signal | Signature | Emitted when |
+|--------|-----------|--------------|
+| `atomClicked` | `(label: str)` | The user clicks on an atom; `label` is the atom name (e.g. `"C1"`) |
+| `bondClicked` | `(label1: str, label2: str)` | The user clicks on a bond; both atom labels are passed |
+
+#### Data Methods
+
+- **`open_molecule(atoms, cell=None, adps=None, keep_view=False)`**  
+  Load a new set of atoms and reset (or optionally preserve) the view.  
+  - `atoms` — list of `Atomtuple(label, type, x, y, z, part)` in Cartesian coordinates (Å)  
+  - `cell` — optional `(a, b, c, α, β, γ)` tuple of unit-cell parameters (Å / °); required for ADP rendering  
+  - `adps` — optional `dict` mapping atom labels to `(U11, U22, U33, U23, U13, U12)` ADP tensors  
+  - `keep_view` — when `True`, the current zoom, pan, and rotation are preserved (useful for live updates)
+
+- **`grow_molecule(atoms, cell=None, adps=None)`**  
+  Replace the atom set while always preserving the current view.  
+  Equivalent to calling `open_molecule(..., keep_view=True)`.
+
+- **`clear()`**  
+  Remove all atoms and bonds from the display.
+
+#### Display Methods
+
+- **`show_adps(value: bool)`**  
+  Toggle ORTEP-style ADP ellipsoid rendering. When `False`, atoms are drawn as isotropic spheres.
+
+- **`show_labels(value: bool)`**  
+  Show or hide non-hydrogen atom labels.
+
+- **`show_hydrogens(value: bool)`**  
+  Show or hide hydrogen / deuterium atoms and their bonds.
+
+- **`show_round_bonds(value: bool)`**  
+  Switch between 3D-shaded cylinder-style bonds (`True`, default) and flat single-colour bonds (`False`).
+
+- **`set_bond_width(width: int)`**  
+  Set the stroke width for bonds in pixels (valid range: 1–15).
+
+- **`setLabelFont(font_size: int)`**  
+  Set the pixel size used for atom labels.
+
+- **`set_background_color(color: QColor)`**  
+  Change the widget background colour.
+
+- **`reset_view()`**  
+  Reset zoom, pan, and rotation to their defaults.
+
+#### Example — feeding atom data directly
+
+```python
+from fastmolwidget import MoleculeWidget
+from fastmolwidget.sdm import Atomtuple
+
+mol = MoleculeWidget(parent=self)
+
+atoms = [
+    Atomtuple(label="C1", type="C", x=0.0,  y=0.0,  z=0.0,  part=0),
+    Atomtuple(label="O1", type="O", x=1.22, y=0.0,  z=0.0,  part=0),
+    Atomtuple(label="H1", type="H", x=-0.5, y=0.94, z=0.0,  part=0),
+]
+
+# ADP tensors: {atom_label: (U11, U22, U33, U23, U13, U12)}
+adps = {
+    "C1": (0.02, 0.02, 0.02, 0.0, 0.0, 0.0),
+    "O1": (0.03, 0.03, 0.03, 0.0, 0.0, 0.0),
+}
+
+cell = (5.0, 5.0, 5.0, 90.0, 90.0, 90.0)   # optional
+
+mol.open_molecule(atoms=atoms, cell=cell, adps=adps)
+mol.atomClicked.connect(lambda label: print(f"Selected: {label}"))
+
+layout.addWidget(mol)
+```
+
+### `MoleculeLoader(widget)`
+
+Format-aware loader that populates a `MoleculeWidget`.
+
+- `load_file(path, keep_view=False)` — parse file and call `open_molecule` / `grow_molecule`
+
+## License
+
+BSD 2-Clause License — see [LICENSE](LICENSE) for details.
+
+© 2026 Daniel Kratzert
+
+## Maintainer Release Workflow
+
+The release workflow is tag-driven and currently publishes to **TestPyPI** only.
+
+1. Ensure `project.version` in `pyproject.toml` is the version to publish.
+2. Create and push a matching tag in the format `version-X.Y.Z`.
+3. GitHub Actions builds sdist/wheel and uploads to TestPyPI.
+
+Example:
+
+```bash
+git tag version-0.1.0
+git push origin version-0.1.0
+```
+

fastmolwidget-0.5.1/README.md

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+# Fastmolwidget
+
+**A PyQt/PySide6 widget to display crystal structures**
+
+Fastmolwidget is a lightweight, embeddable Qt widget that renders molecular and crystal structures in 2D projection with interactive mouse controls. 
+It supports anisotropic displacement parameter (ADP) ellipsoids, ball-and-stick diagrams, and plain sphere representations — 
+all drawn with a pure-Python QPainter backend (no OpenGL required).
+
+## Screenshot
+
+![Fastmolwidget showing an ORTEP-style crystal structure](https://github.com/dkratzert/Fastmolwidget/raw/main/docs/images/screenshot.png)
+
+*View of a crystal structure from a CIF file with ADP ellipsoids. The control bar allows toggling display options interactively.*
+
+## Features
+
+- **ADP ellipsoids** at the 50 % probability level, rendered from anisotropic displacement parameters
+- **Ball-and-stick** and **isotropic sphere** representations as fallbacks or when speed is more important than detail
+- **Interactive mouse controls**: rotate (left-drag), zoom (right-drag), pan (middle-drag), scroll wheel to resize labels
+- **Atom and bond selection**: single click or Ctrl+click for multi-selection; emits `atomClicked` / `bondClicked` Qt signals
+- **Hydrogen visibility toggle**
+- **Atom label display toggle** with adjustable font size
+- **Bond width** adjustment via spin box
+- **Multiple file formats**: CIF, SHELX `.res`/`.ins`, and plain XYZ. More to come...
+- **Embeddable** — `MoleculeWidget` is a plain `QWidget` subclass; drop it into any layout
+- **Ready-to-use** `MoleculeViewerWidget` bundles the renderer with a full control bar
+
+## Supported File Formats
+
+| Extension | Format | Notes |
+|-----------|--------|-------|
+| `.cif` | Crystallographic Information File | Reads atoms, unit cell, and ADPs |
+| `.res` / `.ins` | SHELXL instruction file | Reads atoms and unit cell via [shelxfile](https://github.com/dkratzert/ShelXFile) |
+| `.xyz` | Standard XYZ coordinate file | Cartesian coordinates, no cell or ADPs |
+
+## Installation
+
+```bash
+pip install fastmolwidget
+```
+
+By default, `fastmolwidget` installs **without a concrete Qt binding**.
+Install one binding explicitly via extras:
+
+```bash
+pip install "fastmolwidget[pyside6]"
+pip install "fastmolwidget[pyqt6]"
+```
+
+**Requirements**: Python >= 3.12, NumPy, gemmi, shelxfile, qtpy, and either PySide6 or PyQt6.
+
+## Quick Start
+
+### Standalone viewer
+
+```python
+from qtpy.QtWidgets import QApplication
+from fastmolwidget import MoleculeViewerWidget
+
+app = QApplication([])
+viewer = MoleculeViewerWidget()
+viewer.load_file("structure.cif")
+viewer.show()
+app.exec()
+```
+
+### Embedding in your own layout
+
+```python
+from fastmolwidget import MoleculeWidget, MoleculeLoader
+
+mol = MoleculeWidget(parent=self)
+loader = MoleculeLoader(mol)
+# The loader recognizes the file format from the extension and populates `mol` accordingly
+loader.load_file("structure.cif")
+
+# drop `mol` into any QLayout
+layout.addWidget(mol)
+```
+
+### Loading a different file at runtime
+
+```python
+viewer.load_file("new_structure.res")
+```
+
+### Reacting to atom / bond clicks
+
+```python
+mol.atomClicked.connect(lambda label: print(f"Clicked atom: {label}"))
+mol.bondClicked.connect(lambda a, b: print(f"Clicked bond: {a}–{b}"))
+```
+
+## Mouse Controls
+
+| Action | Effect |
+|--------|--------|
+| Left-drag | Rotate the molecule |
+| Right-drag | Zoom in / out |
+| Middle-drag | Pan the view |
+| Scroll wheel | Increase / decrease label font size |
+| Left-click | Select a single atom or bond |
+| Ctrl + Left-click | Toggle multi-selection |
+
+## Control Bar Options (`MoleculeViewerWidget`)
+
+| Control | Default | Description |
+|---------|---------|-------------|
+| Show ADP | ✓ | Toggle ORTEP ellipsoid / isotropic sphere rendering |
+| Show Labels | ✗ | Toggle non-hydrogen atom labels |
+| Round Bonds | ✓ | Switch between 3D-shaded and flat bond drawing |
+| Show Hydrogens | ✓ | Show or hide hydrogen atoms and their bonds |
+| Bond Width | 3 | Stroke width for bonds (1–15 px) |
+
+## API Overview
+
+### `MoleculeViewerWidget(parent=None)`
+
+A self-contained widget combining `MoleculeWidget` with the control bar described above.
+
+- `load_file(path)` — load a structure file (format auto-detected from extension)
+- `render_widget` — read-only property exposing the underlying `MoleculeWidget`
+
+### `MoleculeWidget(parent=None)`
+
+The low-level renderer widget. It is a plain `QWidget` subclass that you can drop into any layout.
+Provide atom data directly via `open_molecule()` instead of loading a file through `MoleculeLoader`.
+
+#### Qt Signals
+
+| Signal | Signature | Emitted when |
+|--------|-----------|--------------|
+| `atomClicked` | `(label: str)` | The user clicks on an atom; `label` is the atom name (e.g. `"C1"`) |
+| `bondClicked` | `(label1: str, label2: str)` | The user clicks on a bond; both atom labels are passed |
+
+#### Data Methods
+
+- **`open_molecule(atoms, cell=None, adps=None, keep_view=False)`**  
+  Load a new set of atoms and reset (or optionally preserve) the view.  
+  - `atoms` — list of `Atomtuple(label, type, x, y, z, part)` in Cartesian coordinates (Å)  
+  - `cell` — optional `(a, b, c, α, β, γ)` tuple of unit-cell parameters (Å / °); required for ADP rendering  
+  - `adps` — optional `dict` mapping atom labels to `(U11, U22, U33, U23, U13, U12)` ADP tensors  
+  - `keep_view` — when `True`, the current zoom, pan, and rotation are preserved (useful for live updates)
+
+- **`grow_molecule(atoms, cell=None, adps=None)`**  
+  Replace the atom set while always preserving the current view.  
+  Equivalent to calling `open_molecule(..., keep_view=True)`.
+
+- **`clear()`**  
+  Remove all atoms and bonds from the display.
+
+#### Display Methods
+
+- **`show_adps(value: bool)`**  
+  Toggle ORTEP-style ADP ellipsoid rendering. When `False`, atoms are drawn as isotropic spheres.
+
+- **`show_labels(value: bool)`**  
+  Show or hide non-hydrogen atom labels.
+
+- **`show_hydrogens(value: bool)`**  
+  Show or hide hydrogen / deuterium atoms and their bonds.
+
+- **`show_round_bonds(value: bool)`**  
+  Switch between 3D-shaded cylinder-style bonds (`True`, default) and flat single-colour bonds (`False`).
+
+- **`set_bond_width(width: int)`**  
+  Set the stroke width for bonds in pixels (valid range: 1–15).
+
+- **`setLabelFont(font_size: int)`**  
+  Set the pixel size used for atom labels.
+
+- **`set_background_color(color: QColor)`**  
+  Change the widget background colour.
+
+- **`reset_view()`**  
+  Reset zoom, pan, and rotation to their defaults.
+
+#### Example — feeding atom data directly
+
+```python
+from fastmolwidget import MoleculeWidget
+from fastmolwidget.sdm import Atomtuple
+
+mol = MoleculeWidget(parent=self)
+
+atoms = [
+    Atomtuple(label="C1", type="C", x=0.0,  y=0.0,  z=0.0,  part=0),
+    Atomtuple(label="O1", type="O", x=1.22, y=0.0,  z=0.0,  part=0),
+    Atomtuple(label="H1", type="H", x=-0.5, y=0.94, z=0.0,  part=0),
+]
+
+# ADP tensors: {atom_label: (U11, U22, U33, U23, U13, U12)}
+adps = {
+    "C1": (0.02, 0.02, 0.02, 0.0, 0.0, 0.0),
+    "O1": (0.03, 0.03, 0.03, 0.0, 0.0, 0.0),
+}
+
+cell = (5.0, 5.0, 5.0, 90.0, 90.0, 90.0)   # optional
+
+mol.open_molecule(atoms=atoms, cell=cell, adps=adps)
+mol.atomClicked.connect(lambda label: print(f"Selected: {label}"))
+
+layout.addWidget(mol)
+```
+
+### `MoleculeLoader(widget)`
+
+Format-aware loader that populates a `MoleculeWidget`.
+
+- `load_file(path, keep_view=False)` — parse file and call `open_molecule` / `grow_molecule`
+
+## License
+
+BSD 2-Clause License — see [LICENSE](LICENSE) for details.
+
+© 2026 Daniel Kratzert
+
+## Maintainer Release Workflow
+
+The release workflow is tag-driven and currently publishes to **TestPyPI** only.
+
+1. Ensure `project.version` in `pyproject.toml` is the version to publish.
+2. Create and push a matching tag in the format `version-X.Y.Z`.
+3. GitHub Actions builds sdist/wheel and uploads to TestPyPI.
+
+Example:
+
+```bash
+git tag version-0.1.0
+git push origin version-0.1.0
+```
+

fastmolwidget-0.5.1/pyproject.toml

@@ -0,0 +1,60 @@
+[project]
+name = "fastmolwidget"
+version = "0.5.1"
+description = "A PyQt widget to display crystal structures"
+readme = "README.md"
+license = { file = "LICENSE" }
+authors = [
+    { name = "Daniel Kratzert", email = "dkratzert@gmx.de" }
+]
+requires-python = ">=3.12"
+keywords = ["chemistry", "crystallography", "qt", "widget", "molecule"]
+classifiers = [
+    "Development Status :: 4 - Beta",
+    "License :: OSI Approved :: MIT License",
+    "Intended Audience :: Science/Research",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.12",
+    "Programming Language :: Python :: 3.13",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Topic :: Software Development :: User Interfaces",
+]
+dependencies = [
+    "gemmi>=0.7.5",
+    "numpy>=2.2.0",
+    "qtpy>=2.4.3",
+    "shelxfile>=22",
+]
+
+[project.optional-dependencies]
+pyside6 = [
+    "pyside6-essentials>=6.11.0",
+]
+pyqt6 = [
+    "pyqt6>=6.9.0",
+]
+
+[project.urls]
+Homepage = "https://github.com/dkratzert/Fastmolwidget"
+Repository = "https://github.com/dkratzert/Fastmolwidget"
+Issues = "https://github.com/dkratzert/Fastmolwidget/issues"
+
+[dependency-groups]
+dev = [
+    "pytest",
+    "ruff",
+    "ty",
+    "pyside6-stubs",
+]
+
+doc = [
+    "sphinx>=8.1.3",
+    "sphinx-rtd-theme",
+]
+
+[project.scripts]
+fastmolwidget = "fastmolwidget:main"
+
+[build-system]
+requires = ["uv_build>=0.11.6,<0.12.0"]
+build-backend = "uv_build"

fastmolwidget-0.5.1/src/fastmolwidget/__init__.py

@@ -0,0 +1,9 @@
+from fastmolwidget.viewer_widget import MoleculeViewerWidget
+from fastmolwidget.molecule2D import MoleculeWidget
+from fastmolwidget.loader import MoleculeLoader
+
+__all__ = ["MoleculeViewerWidget", "MoleculeWidget", "MoleculeLoader"]
+
+
+def main() -> None:
+    print("Hello from fastmolwidget!")