semvec/pypi-packages huggingface dataset:
torch-pgn 0.1.3
Proximity Graph Networks: Predicting ligand affinity with Message Passing Neural Networks
License: MIT
Requires Python: <3.8,>3.6
Keywords: chemistry, machine learning, affinity prediction, message passing neural network, graph neural network

# torch_pgn
Proximity Graph Networks (torch_pgn) is a pytorch toolkit allowing for the modular application of multiple different encoder architectures to cheminformatic tasks centered around protein-ligand complexes. Alpha version of documentation is available at: <url>https://torch-pgn.readthedocs.io/en/latest/index.html<url>.

## Installation
torch-pgn either be installed from PyPi using the pip command or from source. We assume that all users are using conda, if you do not have conda, please install Miniconda from <url>https://conda.io/miniconda.html<url>.

### Installation using pip (cpu only)
1. `conda create --name torch_pgn python=3.7`
2. `conda activate torch_pgn`
3. `pip install torch_pgn`
4. `conda install pytorch-sparse -c pyg`
5. `conda install -c conda-forge openbabel`

### Installation using pip (cuda)
1. `conda create --name torch_pgn python=3.7`
2. `conda activate torch_pgn`
3. `conda install pytorch==1.13.1 pytorch-cuda=11.7 -c pytorch -c nvidia`
4. `conda install pyg -c pyg`
5. `conda install pytorch-sparse -c pyg`
6. `conda install -c conda-forge openbabel`
7. `pip install torch_pgn`

### Installation from source
1. `git clone https://github.com/keiserlab/torch_pgn/torch_pgn.git`
2. `cd torch_pgn`
3. `conda env create -f environment.yml`
4. `conda activate torch_pgn`
5. `pip install -e`
click-datetime 0.4.0
Datetime type support for click.
License: MIT
Requires Python: <4.0,>=3.12

# Click Datetime

Click support for Python's `datetime` types to allow developers to easy parse 
date strings as parameters to Python click CLIs.

## Example

You can accept a datetime as a parameter to your click CLI

```python
from datetime import datetime
import click
from click_datetime import Datetime


@click.option(
    "--date",
    type=Datetime(format="%Y-%m-%d"),
    default=datetime.now(),
    help="An example parsing and printing a datetime.",
)
@click.command()
def cli(date: datetime):
    click.echo("The date : {0}".format(date))


if __name__ == "__main__":
    cli()  # type: ignore
```

```bash
$ python main.py --date=2016-01-01
```

## Installation

```bash
pip install click-datetime
```

## Development

### Building and packaging

```bash
poetry build
```

### Testing the compiled wheel

```bash
# Create a virtual environment for testing
python -m .venv/test
source .venv/test/bin/activate

# Confirm importing and exporting is correct
python -c 'import click_datetime as cd; print(dir(cd))'
```

## Authors

- Dawson Reid (@ddaws)