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https://github.com/kjappelbaum/givemeconformer
https://github.com/kjappelbaum/givemeconformer
Last synced: about 1 month ago
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- Host: GitHub
- URL: https://github.com/kjappelbaum/givemeconformer
- Owner: kjappelbaum
- License: mit
- Created: 2022-11-24T14:44:37.000Z (about 2 years ago)
- Default Branch: main
- Last Pushed: 2023-11-06T20:42:10.000Z (about 1 year ago)
- Last Synced: 2024-10-11T19:10:14.974Z (2 months ago)
- Language: Python
- Size: 28.3 KB
- Stars: 0
- Watchers: 3
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- Contributing: CONTRIBUTING.rst
- License: LICENSE
Awesome Lists containing this project
README
givemeconformer
Does only one thing. Only one command. That's it.
Only helps me to have [dkoes script](https://github.com/dkoes/rdkit-scripts/blob/master/rdconf.py) as command.
## 💪 Getting Started
> TODO show in a very small amount of space the **MOST** useful thing your package can do.
Make it as short as possible! You have an entire set of docs for later.
### Command Line Interface
The givemeconformer command line tool is automatically installed. It can
be used from the shell with the `--help` flag to show all subcommands:
```shell
$ givemeconformer --help
```
## 🚀 Installation
The most recent code and data can be installed directly from GitHub with:
```bash
$ pip install git+https://github.com/kjappelbaum/givemeconformer.git
```
To install in development mode, use the following:
```bash
$ git clone git+https://github.com/kjappelbaum/givemeconformer.git
$ cd givemeconformer
$ pip install -e .
```
## 👐 Contributing
Contributions, whether filing an issue, making a pull request, or forking, are appreciated. See
[CONTRIBUTING.rst](https://github.com/kjappelbaum/givemeconformer/blob/master/CONTRIBUTING.rst) for more information on getting involved.
## 👋 Attribution
This tool is based on [dkoes script](https://github.com/dkoes/rdkit-scripts/blob/master/rdconf.py).
### ⚖️ License
The code in this package is licensed under the MIT License.
### 🍪 Cookiecutter
This package was created with [@audreyfeldroy](https://github.com/audreyfeldroy)'s
[cookiecutter](https://github.com/cookiecutter/cookiecutter) package using [@cthoyt](https://github.com/cthoyt)'s
[cookiecutter-snekpack](https://github.com/cthoyt/cookiecutter-snekpack) template.
## 🛠️ For Developers
See developer instrutions
The final section of the README is for if you want to get involved by making a code contribution.
### ❓ Testing
After cloning the repository and installing `tox` with `pip install tox`, the unit tests in the `tests/` folder can be
run reproducibly with:
```shell
$ tox
```
Additionally, these tests are automatically re-run with each commit in a [GitHub Action](https://github.com/kjappelbaum/givemeconformer/actions?query=workflow%3ATests).
### 📦 Making a Release
After installing the package in development mode and installing
`tox` with `pip install tox`, the commands for making a new release are contained within the `finish` environment
in `tox.ini`. Run the following from the shell:
```shell
$ tox -e finish
```
This script does the following:
1. Uses BumpVersion to switch the version number in the `setup.cfg` and
`src/givemeconformer/version.py` to not have the `-dev` suffix
2. Packages the code in both a tar archive and a wheel
3. Uploads to PyPI using `twine`. Be sure to have a `.pypirc` file configured to avoid the need for manual input at this
step
4. Push to GitHub. You'll need to make a release going with the commit where the version was bumped.
5. Bump the version to the next patch. If you made big changes and want to bump the version by minor, you can
use `tox -e bumpversion minor` after.