semvec/pypi-packages huggingface dataset:
vsutils 0.0.1
Utility for reaction modeling using graph grammar
Requires Python: >=3.11

# VSUtils

## Introduction
`VSUtils` is a Python-based utility designed for facilitating virtual screening processes in the realm of drug discovery. This tool incorporates `MCFilter`, a powerful module that offers extensive molecular property calculations and filtering capabilities based on established pharmaceutical rules such as Ro5, Pfizer, and GSK, among others.

## Installation
To set up `VSUtils` for use, follow these steps:

1. Clone the repository:
   ```bash
   git clone https://github.com/your-username/VSUtils.git
   cd VSUtils
   ```

2. Install required Python packages:
   ```bash
   pip install -r requirements.txt
   ```

## Usage

### In a Jupyter Notebook
For interactive use, such as in a Jupyter notebook, follow this example to utilize the `MCFilter`:

```python
from vsutils.ADMET.filters import MCFilter

# Initialize the MCFilter with default settings
filter = MCFilter()

# Calculate descriptors for a single SMILES string
smiles = "CCO"
results = filter.calculate_des(smiles)
print(results)
```

### Command-Line Interface
`MCFilter` can also be executed from the command line to process either individual SMILES strings or batches from a CSV file:

- **Processing a Single SMILES String:**
  ```bash
  python main.py "CCO"
  ```

- **Processing SMILES from a CSV File:**
  ```bash
  python main.py path/to/input.csv --smiles_column column_name --output path/to/output.csv
  ```

#### Command-Line Options
- `input`: Input SMILES string or path to a CSV file containing SMILES strings.
- `-c, --smiles_column`: Specifies the column name in the CSV that contains the SMILES strings. Default is 'smiles'.
- `-o, --output`: Specifies the path for the output CSV file. If not provided, results will be printed to the console.
- `-j, --jobs`: Number of parallel jobs to run for processing. Default is 1.
- `-v, --verbose`: Verbosity level of output. Default is 0 (silent).

## Requirements
This utility requires Python 3.9 or later. All dependencies are listed in `requirements.txt`.

## License
`VSUtils` is open-source software licensed under the MIT License - see the [License](LICENSE).
opendis 1.0
implementation of DIS, IEEE-1278.1
Requires Python: <4.0,>=3.9

## open-dis-python

[![Build Status](https://app.travis-ci.com/open-dis/open-dis-python.svg?branch=master)](https://app.travis-ci.com/open-dis/open-dis-python)
[![PyPI Version](https://shields.mitmproxy.org/pypi/v/opendis.svg)](https://pypi.org/project/opendis/)

A Python 3 implementation of the Distributed Interactive Simulation (DIS) 7 standard.
Initially generated by [xmlpg](https://github.com/open-dis/xmlpg).

## Library installation

From source:

```bash
pip install .
```

For developers of this library (This installs a symlink to the sources so they can be edited and referenced in `tests` and `examples` without a reinstall):
```bash
pip install -e .
```

## Run examples

Run a receiver:

```bash
cd examples
python3 dis_receiver.py
```

In another terminal, run the sender:

```bash
python3 dis_sender.py
```

You should also see the traffic on the net in Wireshark on your localhost interface.

Press `Ctrl+\` to stop the process.

## Documentation

You can auto generate API docs from the project source code:
```bash
pip install pdoc
pdoc --html --html-dir docs opendis
```

The docs will be generated in the `docs/opendis` folder.

## Poetry setup
1. `poetry install` or `poetry update`
1. `poetry run python examples/dis_receiver.py` or `poetry shell` && `python examples/dis_receiver.py`