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Release version 1.1.4
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jannisborn committed Mar 19, 2024
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12 changes: 0 additions & 12 deletions README.md
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Expand Up @@ -48,18 +48,6 @@ pip install -r dev_requirements.txt
pip install --user --no-use-pep517 -e .
```

### Note on `rdkit` vs `rdkit-pypi`

NOTE: The conda env ships with the [*official*](https://github.com/rdkit/rdkit) `rdkit`
implementation. But the `pip` installation overwrites the rdkit package with the
community-contributed [PyPI package](https://pypi.org/project/rdkit-pypi/#history)
called `rdkit-pypi`.
This is intentional because `pytoda` is distributed via PyPI too and most users will
thus depend on `rdkit-pypi`. Keep in mind that `rdkit-pypi` might contain bugs or
be outdated wrt `rdkit`. If developers experience issues with `rdkit-pypi`,
they can temporarily uninstall `rdkit-pypi` and will then fall back on using
the proper `rdkit` package.

## Examples

For some examples on how to use `pytoda` see [here](./examples)
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2 changes: 1 addition & 1 deletion pytoda/__init__.py
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name = 'pytoda'
__version__ = '1.1.3'
__version__ = '1.1.4'

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