semvec/pypi-packages huggingface dataset:
BlueDesc-pywrapper 0.0.6.post1
Python wrapper for BlueDesc molecular descriptors
Keywords: BlueDesc, molecular descriptors, cheminformatics, toxicoinformatics, QSAR

[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)

# Python wrapper for BlueDesc molecular descriptors

## Installation

From source:

    git clone https://github.com/OlivierBeq/bluedesc_pywrapper.git
    pip install ./bluedesc_pywrapper

with pip:

```bash
pip install BlueDesc-pywrapper
```

### Get started

```python
from BlueDesc_pywrapper import BlueDesc
from rdkit import Chem
from rdkit.Chem import AllChem

smiles_list = [
  # erlotinib
  "n1cnc(c2cc(c(cc12)OCCOC)OCCOC)Nc1cc(ccc1)C#C",
  # midecamycin
  "CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C",
  # selenofolate
  "C1=CC(=CC=C1C(=O)NC(CCC(=O)OCC[Se]C#N)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N",
]
mols = [Chem.AddHs(Chem.MolFromSmiles(smiles)) for smiles in smiles_list]
for mol in mols:
    _ = AllChem.EmbedMolecule(mol)

bluedesc = BlueDesc()
print(bluedesc.calculate(mols))
```

The above calculates 118 molecular descriptors (33 1D and 85 2D).<br/>
:warning: BlueDesc skips molecules it cannot parse internally, a warning is given when that is the case.
The following command is recommended, should this occur, to prevent the unalignment of input and output indices.

```python
bluedesc.calculate(mols, chunksize=1, njobs=-1)
```

The additional 56 three-dimensional (3D) descriptors may be computed like so: 
:warning: Molecules are required to have conformers for 3D descriptors to be calculated.<br/>

```python
bluedesc = BlueDesc(ignore_3D=False)
print(bluedesc.calculate(mols))

```

## Documentation

```python
def calculate(mols, show_banner=True, njobs=1, chunksize=1000):
```

Default method to calculate BlueDesc descriptors.

Parameters:

- ***mols  : Iterable[Chem.Mol]***  
  RDKit molecule objects for which to obtain BlueDesc descriptors.
- ***show_banner  : bool***  
  Displays default notice about BlueDesc.
- ***njobs  : int***  
  Maximum number of simultaneous processes.
- ***chunksize  : int***  
  Maximum number of molecules each process is charged of.
iamlistening 6.0.4
A python package to interact with messaging platform.
Requires Python: <3.12,>=3.10
Keywords: bot, messaging, discord, telegram, matrix

<table style="border: 1px solid transparent">
  <tr>
    <td>
<a href="http://talky.readthedocs.io"><img src="https://img.shields.io/badge/Wiki-%23000000.svg?style=for-the-badge&logo=wikipedia&logoColor=white"></a>
<a href="https://github.com/mraniki/tt/"><img src="https://img.shields.io/badge/github-%23000000.svg?style=for-the-badge&logo=github&logoColor=white"></a><br>
<a href="https://hub.docker.com/r/mraniki/tt"><img src="https://img.shields.io/docker/pulls/mraniki/tt?style=for-the-badge"></a><br>
    </td>
    <td align="center"><img width="200" alt="Logo" src="https://user-images.githubusercontent.com/8766259/242846519-f76331f6-8821-49eb-8f1c-06aedd8557be.jpeg"></td>
  </tr>
  <tr>
    <td>
      <a href="https://pypi.org/project/iamlistening/"><img src="https://img.shields.io/pypi/v/iamlistening?style=for-the-badge&logo=PyPI&logoColor=white"></a><br>
      <a href="https://pypi.org/project/iamlistening/"><img src="https://img.shields.io/pypi/dm/iamlistening?style=for-the-badge&logo=PyPI&logoColor=white&label=pypi&labelColor=grey"></a><br>
      <a href="https://github.com/mraniki/iamlistening/"><img src="https://img.shields.io/github/actions/workflow/status/mraniki/iamlistening/%F0%9F%91%B7Flow.yml?style=for-the-badge&logo=GitHub&logoColor=white"></a><br>
   <a href="https://talky.readthedocs.io/"><img src="https://readthedocs.org/projects/iamlistening/badge/?version=latest&style=for-the-badge"></a><br>
   <a href="https://codebeat.co/projects/github-com-mraniki-iamlistening-main"><img src="https://codebeat.co/badges/4085334e-4590-41f6-a70c-69e9a2641c79"/></a><br>
      <a href="https://app.codacy.com/gh/mraniki/iamlistening/dashboard"><img src="https://app.codacy.com/project/badge/Grade/d3cd8395eb66488da5ad033e22eade10"/></a><br>
   <a href="https://codecov.io/gh/mraniki/iamlistening"> <img src="https://codecov.io/gh/mraniki/iamlistening/branch/main/graph/badge.svg?token=QZ55U6KQFN"/></a><br>
    </td>
    <td align="left"> 
       A python package to listen to messaging platforms,<br>
       such as discord, telegram, matrix, guilded, mastodon, lemmy, revolt.
    </td>
     
  </tr>
</table>

<h5>How to use it</h5>
<pre>
<code>
    listener = Listener()
    await listener.start()

</code>
</pre>


<h5>Documentation</h5>
<a href="https://talky.readthedocs.io/projects/iamlistening/en/latest/"><img src="https://img.shields.io/badge/Documentation-000000?style=for-the-badge&logo=readthedocs&logoColor=white"></a><br>
collective.glossary 3.0.1
Content types to define a glossary and its terms
Requires Python: >=3.10
Keywords: CMS, Plone, Python

# collective.glossary

[![PyPI version](https://badge.fury.io/py/collective.glossary.svg)](https://badge.fury.io/py/collective.glossary)
[![Python versions](https://img.shields.io/pypi/pyversions/collective.glossary.svg)](https://pypi.org/project/collective.glossary/)
[![Plone versions](https://img.shields.io/badge/Plone-5.2%20|%206.0%20|%206.1-blue.svg)](https://plone.org)
[![CI](https://github.com/collective/collective.glossary/actions/workflows/ci.yml/badge.svg)](https://github.com/collective/collective.glossary/actions/workflows/ci.yml)
[![License](https://img.shields.io/pypi/l/collective.glossary.svg)](https://pypi.org/project/collective.glossary/)

Plone backend add-on to define a glossary and provide tooltips on matching text.

## Features

- The terms are defined as title / definition pairs.
- The term can have variants.
- The definiton is richtext formated.
- The tooltip can be disabled in glossary control panel.
- Tooltips can be restricted to a selection of content types.
- REST API service @glossary_terms to fetch the terms of a glossary.

[@rohberg/volto-slate-glossary](https://github.com/rohberg/volto-slate-glossary) is the corresponding Volto add-on.

## Screenshots

![Create a Glossary](https://raw.github.com/collective/collective.glossary/master/docs/docs/_static/glossary.png)

*Create a Glossary.*

![Use it!](https://raw.github.com/collective/collective.glossary/master/docs/docs/_static/usage.png)

*Use it!*

![Control Panel](https://raw.github.com/collective/collective.glossary/master/docs/docs/_static/controlpanel.png)

*Configure glossary settings in the control panel.*

## Contribute

- [Issue tracker](https://github.com/collective/collective.glossary/issues)
- [Source code](https://github.com/collective/collective.glossary/)
- [PyPI](https://pypi.org/project/collective.glossary/)

### Prerequisites ✅

-   An [operating system](https://6.docs.plone.org/install/create-project-cookieplone.html#prerequisites-for-installation) that runs all the requirements mentioned.
-   [uv](https://6.docs.plone.org/install/create-project-cookieplone.html#uv)
-   [Make](https://6.docs.plone.org/install/create-project-cookieplone.html#make)
-   [Git](https://6.docs.plone.org/install/create-project-cookieplone.html#git)
-   [Docker](https://docs.docker.com/get-started/get-docker/) (optional)

### Installation 🔧

1.  Clone this repository, then change your working directory.

    ```shell
    git clone git@github.com:collective/collective.glossary.git
    cd collective.glossary
    ```

2.  Install this code base.

    ```shell
    make install
    ```


## License

The project is licensed under GPLv2.

## Acknowledgements

Generated using [Cookieplone (0.9.7)](https://github.com/plone/cookieplone) and [cookieplone-templates (c7497ac)](https://github.com/plone/cookieplone-templates/commit/c7497ace6a6d52fd75e67047f652a801b03c12c4) on 2025-06-25 15:56:13.999992.