| Name | molfeat-padel JSON |
| Version |
0.0.2
JSON |
| download |
| home_page | |
| Summary | molfeat plugin to support featurization using Padel descriptors |
| upload_time | 2023-04-10 21:17:46 |
| maintainer | |
| docs_url | None |
| author | |
| requires_python | >=3.8 |
| license | Apache |
| keywords |
molfeat
plugin
padel
|
| VCS |
|
| bugtrack_url |
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| requirements |
No requirements were recorded.
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# 🧩 `molfeat-PaDEL`
A molfeat plugin that adds support for PaDEL-Descriptors
---
<div align="center">
<img src="assets/molfeat-padel_cover.svg" width="100%">
</div>
<p align="center">
<b> 🧩 molfeat-PaDEL - A molfeat plugin that adds support for PaDEL-Descriptors </b> <br />
</p>
<p align="center">
<a href="https://molfeat-docs.datamol.io/stable/developers/create-plugin.html#2-explicitly-load-registered-plugins-to-automatically-discover-padeldescriptors" target="_blank">
Docs
</a> |
<a href="https://molfeat.datamol.io/" target="_blank">
Homepage
</a>
</p>
---
[](https://pypi.org/project/molfeat-padel/)
[](https://pypi.org/project/molfeat-padel/)
[](https://pypi.org/project/molfeat-padel/)
[](https://github.com/datamol-io/molfeat-padel/blob/main/LICENSE)
[](https://github.com/datamol-io/molfeat-padel/actions/workflows/test.yml)
[](https://github.com/datamol-io/molfeat-padel/actions/workflows/code-check.yml)
[](https://github.com/datamol-io/molfeat-padel/actions/workflows/release.yml)
## Overview
`molfeat-padel` is an extension to `molfeat` that adds support for PaDEL descriptors. The PaDEL descriptors are a mix of molecular descriptors (663 1D, 2D descriptors, 134 3D descriptors) and structural fingerprints based on the Chemistry Development Kit (CDK).
- To learn more about PaDEL descriptors, please refer to the following paper: [Yap, 2010](https://doi.org/10.1002/jcc.21707)
- To learn more about [`molfeat`](https://github.com/datamol-io/molfeat), please visit https://molfeat.datamol.io/.
- To learn more about the plugin system of molfeat, please see [extending molfeat](https://molfeat-docs.datamol.io/stable/developers/create-plugin.html)
## Installation
You can install `molfeat-padel` with:
```bash
mamba install -c conda-forge molfeat
```
or
```bash
pip install molfeat-padel
```
`molfeat-padel` depends on [molfeat](https://github.com/datamol-io/molfeat) and [padelpy](https://github.com/ecrl/padelpy)
## Usage
The following example shows how to use the `molfeat-padel` plugin package automatically when installed. All scenarios highlighted in this example are valid:
1. initializing the calculator from the plugin package
```python
from molfeat.trans import MoleculeTransformer
from molfeat_padel.calc import PadelDescriptors
mol_transf = MoleculeTransformer(featurizer=PadelDescriptors())
```
2. auto registration of PadelDescriptors to the list of calculators
```python
from molfeat.trans import MoleculeTransformer
import molfeat_padel
mol_transf = MoleculeTransformer(featurizer="PadelDescriptors")
# works because PadelDescriptors is imported in the root init of molfeat_padel
```
3. enable autodiscovery and addition of the `PadelDescriptors` as importable attribute to the entry point group `molfeat.calc`
```python
# put this somewhere in you code
from molfeat.trans import MoleculeTransformer
from molfeat.plugins import load_registered_plugins
load_registered_plugins(add_submodules=True)
```
```python
# this is now possible
from molfeat.calc import PadelDescriptors
mol_transf = MoleculeTransformer(featurizer=PadelDescriptors())
```
```python
# this is also possible
mol_transf = MoleculeTransformer(featurizer="PadelDescriptors")
```
### Dependencies
The only dependencies of `molfeat-padel` are `padelpy` and `molfeat`
## Changelog
See the latest changelogs at [CHANGELOG.rst](./CHANGELOG.rst).
## Maintainers
- @maclandrol
## License
Under the Apache-2.0 license. See [LICENSE](LICENSE).
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"description": "\n# \ud83e\udde9 `molfeat-PaDEL`\n\nA molfeat plugin that adds support for PaDEL-Descriptors\n\n---\n<div align=\"center\">\n <img src=\"assets/molfeat-padel_cover.svg\" width=\"100%\">\n</div>\n\n<p align=\"center\">\n <b> \ud83e\udde9 molfeat-PaDEL - A molfeat plugin that adds support for PaDEL-Descriptors </b> <br />\n</p>\n<p align=\"center\">\n <a href=\"https://molfeat-docs.datamol.io/stable/developers/create-plugin.html#2-explicitly-load-registered-plugins-to-automatically-discover-padeldescriptors\" target=\"_blank\">\n Docs\n </a> | \n <a href=\"https://molfeat.datamol.io/\" target=\"_blank\">\n Homepage\n </a>\n</p>\n\n---\n\n[](https://pypi.org/project/molfeat-padel/)\n[](https://pypi.org/project/molfeat-padel/)\n[](https://pypi.org/project/molfeat-padel/)\n[](https://github.com/datamol-io/molfeat-padel/blob/main/LICENSE)\n[](https://github.com/datamol-io/molfeat-padel/actions/workflows/test.yml)\n[](https://github.com/datamol-io/molfeat-padel/actions/workflows/code-check.yml)\n[](https://github.com/datamol-io/molfeat-padel/actions/workflows/release.yml)\n\n## Overview\n\n`molfeat-padel` is an extension to `molfeat` that adds support for PaDEL descriptors. The PaDEL descriptors are a mix of molecular descriptors (663 1D, 2D descriptors, 134 3D descriptors) and structural fingerprints based on the Chemistry Development Kit (CDK). \n\n- To learn more about PaDEL descriptors, please refer to the following paper: [Yap, 2010](https://doi.org/10.1002/jcc.21707)\n\n- To learn more about [`molfeat`](https://github.com/datamol-io/molfeat), please visit https://molfeat.datamol.io/. \n\n- To learn more about the plugin system of molfeat, please see [extending molfeat](https://molfeat-docs.datamol.io/stable/developers/create-plugin.html)\n\n## Installation\n\nYou can install `molfeat-padel` with:\n\n```bash\nmamba install -c conda-forge molfeat\n```\nor \n\n```bash\npip install molfeat-padel\n```\n\n`molfeat-padel` depends on [molfeat](https://github.com/datamol-io/molfeat) and [padelpy](https://github.com/ecrl/padelpy)\n\n## Usage\n\nThe following example shows how to use the `molfeat-padel` plugin package automatically when installed. All scenarios highlighted in this example are valid:\n\n\n\n1. initializing the calculator from the plugin package\n\n```python\n\nfrom molfeat.trans import MoleculeTransformer\n\nfrom molfeat_padel.calc import PadelDescriptors\nmol_transf = MoleculeTransformer(featurizer=PadelDescriptors())\n```\n\n2. auto registration of PadelDescriptors to the list of calculators\n\n```python\nfrom molfeat.trans import MoleculeTransformer\nimport molfeat_padel\n\nmol_transf = MoleculeTransformer(featurizer=\"PadelDescriptors\")\n# works because PadelDescriptors is imported in the root init of molfeat_padel\n```\n\n3. enable autodiscovery and addition of the `PadelDescriptors` as importable attribute to the entry point group `molfeat.calc`\n\n```python\n# put this somewhere in you code\nfrom molfeat.trans import MoleculeTransformer\nfrom molfeat.plugins import load_registered_plugins\nload_registered_plugins(add_submodules=True)\n```\n\n```python\n# this is now possible\nfrom molfeat.calc import PadelDescriptors\nmol_transf = MoleculeTransformer(featurizer=PadelDescriptors())\n```\n\n```python\n# this is also possible\nmol_transf = MoleculeTransformer(featurizer=\"PadelDescriptors\")\n```\n\n### Dependencies\n\nThe only dependencies of `molfeat-padel` are `padelpy` and `molfeat`\n\n## Changelog\nSee the latest changelogs at [CHANGELOG.rst](./CHANGELOG.rst).\n\n## Maintainers\n\n- @maclandrol\n\n## License\n\nUnder the Apache-2.0 license. See [LICENSE](LICENSE).\n",
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