pyobo 0.12.16
A python package for handling and generating OBO
Requires Python: >=3.10
Keywords: snekpack, cookiecutter, ontologies, biomedical ontologies, life sciences, natural sciences, bioinformatics, cheminformatics, Open Biomedical Ontologies, OBO

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<h1 align="center">
  PyOBO
</h1>

<p align="center">
    <a href="https://github.com/biopragmatics/pyobo/actions/workflows/tests.yml">
        <img alt="Tests" src="https://github.com/biopragmatics/pyobo/actions/workflows/tests.yml/badge.svg" /></a>
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        <img src="https://codecov.io/gh/biopragmatics/pyobo/branch/main/graph/badge.svg" alt="Codecov status" /></a>  
    <a href="https://github.com/cthoyt/cookiecutter-python-package">
        <img alt="Cookiecutter template from @cthoyt" src="https://img.shields.io/badge/Cookiecutter-snekpack-blue" /></a>
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        <img src="https://img.shields.io/endpoint?url=https://raw.githubusercontent.com/astral-sh/ruff/main/assets/badge/v2.json" alt="Ruff" style="max-width:100%;"></a>
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    <a href="https://doi.org/10.5281/zenodo.3381961">
        <img src="https://zenodo.org/badge/DOI/10.5281/zenodo.3381961.svg" alt="DOI"></a>
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Tools for biological identifiers, names, synonyms, xrefs, hierarchies,
relations, and properties through the perspective of OBO.

## Example Usage

Note! PyOBO is no-nonsense. This means that there's no repetitive prefixes in
identifiers. It also means all identifiers are strings, no exceptions.

Note! The first time you run these, they have to download and cache all
resources. We're not in the business of redistributing data, so all scripts
should be completely reproducible.

### Mapping Identifiers and CURIEs

Get mapping of ChEBI identifiers to names:

```python
import pyobo

chebi_id_to_name = pyobo.get_id_name_mapping("chebi")
assert "fluazifop-P-butyl" == chebi_id_to_name["132964"]

# or more directly
assert "fluazifop-P-butyl" == pyobo.get_name("chebi", "132964")
```

Get reverse mapping of ChEBI names to identifiers:

```python
import pyobo

chebi_name_to_id = pyobo.get_name_id_mapping("chebi")
assert "132964" == chebi_name_to_id["fluazifop-P-butyl"]
```

Maybe you live in CURIE world and just want to normalize something like
`CHEBI:132964`:

```python
import pyobo

assert "fluazifop-P-butyl" == pyobo.get_name_by_curie("CHEBI:132964")
```

Sometimes you accidentally got an old CURIE. It can be mapped to the more recent
one using alternative identifiers listed in the underlying OBO with:

```python
import pyobo
from pyobo import Reference

# Look up DNA-binding transcription factor activity (go:0003700)
# based on an old id
primary_curie = pyobo.get_primary_curie("go:0001071")
assert primary_curie == "go:0003700"

# If it's already the primary, it just gets returned
assert Reference.from_curie("go:0003700") == pyobo.get_primary_curie("go:0003700")
```

### Mapping Species

Some resources have species information for their term. Get a mapping of
WikiPathway identifiers to species (as NCBI taxonomy identifiers):

```python
import pyobo

wikipathways_id_to_species = pyobo.get_id_species_mapping("wikipathways")

# Apoptosis (Homo sapiens)
assert "9606" == wikipathways_id_to_species["WP254"]
```

Or, you don't have time for two lines:

```python
import pyobo

# Apoptosis (Homo sapiens)
taxonomy_id = pyobo.get_species("wikipathways", "WP254")
assert taxonomy_id == "9606"
```

### Grounding

Maybe you've got names/synonyms you want to try and map back to ChEBI synonyms.
Given the brand name `Fusilade II` of `CHEBI:132964`, it should be able to look
it up and its preferred label.

```python
import pyobo

reference = pyobo.ground("chebi", "Fusilade II")
assert reference.prefix == "chebi"
assert reference.identifier == "132964"
assert reference.name == "fluazifop-P-butyl"

# When failure happens...
reference = pyobo.ground("chebi", "Definitely not a real name")
assert reference is None
```

If you're not really sure which namespace a name might belong to, you can try a
few in a row (prioritize by ones that cover the appropriate entity type to avoid
false positives in case of conflicts):

```python
import pyobo

# looking for phenotypes/pathways
reference = pyobo.ground(["efo", "go"], "ERAD")
assert reference.prefix == "go"
assert reference.identifier == "0030433"
assert reference.name == "ubiquitin-dependent ERAD pathway"
```

### Cross-referencing

Get xrefs from ChEBI to PubChem:

```python
import pyobo

chebi_id_to_pubchem_compound_id = pyobo.get_filtered_xrefs("chebi", "pubchem.compound")

pubchem_compound_id = chebi_id_to_pubchem_compound_id["132964"]
assert pubchem_compound_id == "3033674"
```

If you don't have time for two lines:

```python
import pyobo

pubchem_compound_id = pyobo.get_xref("chebi", "132964", "pubchem.compound")
assert pubchem_compound_id == "3033674"
```

Get xrefs from Entrez to HGNC, but they're only available through HGNC, so you
need to flip them:

```python
import pyobo

hgnc_id_to_ncbigene_id = pyobo.get_filtered_xrefs("hgnc", "ncbigene")
ncbigene_id_to_hgnc_id = {
  ncbigene_id: hgnc_id
  for hgnc_id, ncbigene_id in hgnc_id_to_ncbigene_id.items()
}
mapt_hgnc = ncbigene_id_to_hgnc_id["4137"]
assert mapt_hgnc == "6893"
```

Since this is a common pattern, there's a keyword argument `flip` that does this
for you:

```python
import pyobo

ncbigene_id_to_hgnc_id = pyobo.get_filtered_xrefs("hgnc", "ncbigene", flip=True)
mapt_hgnc_id = ncbigene_id_to_hgnc_id["4137"]
assert mapt_hgnc_id == "6893"
```

If you don't have time for two lines (I admit this one is a bit confusing) and
need to flip it:

```python
import pyobo

hgnc_id = pyobo.get_xref("hgnc", "4137", "ncbigene", flip=True)
assert hgnc_id == "6893"
```

### Properties

Get properties, like SMILES. The semantics of these are defined on an OBO-OBO
basis.

```python
import pyobo

# I don't make the rules. I wouldn't have chosen this as the key for this property. It could be any string
chebi_smiles_property = "http://purl.obolibrary.org/obo/chebi/smiles"
chebi_id_to_smiles = pyobo.get_filtered_properties_mapping("chebi", chebi_smiles_property)

smiles = chebi_id_to_smiles["132964"]
assert smiles == "C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(OCCCC)=O)C)C(F)(F)F"
```

If you don't have time for two lines:

```python
import pyobo

smiles = pyobo.get_property("chebi", "132964", "http://purl.obolibrary.org/obo/chebi/smiles")
assert smiles == "C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(OCCCC)=O)C)C(F)(F)F"
```

### Hierarchy

Check if an entity is in the hierarchy:

```python
import pyobo
from pyobo import Reference

# check that go:0008219 ! cell death is an ancestor of go:0006915 ! apoptotic process
assert Reference.from_curie("go:0008219") in pyobo.get_ancestors("go", "0006915")

# check that go:0070246 ! natural killer cell apoptotic process is a
# descendant of go:0006915 ! apoptotic process
apopototic_process_descendants = pyobo.get_descendants("go", "0006915")
assert Reference.from_curie("go:0070246") in apopototic_process_descendants
```

Get the sub-hierarchy below a given node:

```python
import pyobo
from pyobo import Reference

# get the descendant graph of go:0006915 ! apoptotic process
apopototic_process_subhierarchy = pyobo.get_subhierarchy("go", "0006915")

# check that go:0070246 ! natural killer cell apoptotic process is a
# descendant of go:0006915 ! apoptotic process through the subhierarchy
assert Reference.from_curie("go:0070246") in apopototic_process_subhierarchy
```

Get a hierarchy with properties preloaded in the node data dictionaries:

```python
import pyobo
from pyobo import Reference

prop = "http://purl.obolibrary.org/obo/chebi/smiles"
chebi_hierarchy = pyobo.get_hierarchy("chebi", properties=[prop])

assert Reference.from_curie("chebi:132964") in chebi_hierarchy
assert prop in chebi_hierarchy.nodes["chebi:132964"]
assert chebi_hierarchy.nodes["chebi:132964"][prop] == "C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(OCCCC)=O)C)C(F)(F)F"
```

### Relations

Get all orthologies (`ro:HOM0000017`) between HGNC and MGI (note: this is one
way)

```python
>>> import pyobo
>>> human_mapt_hgnc_id = "6893"
>>> mouse_mapt_mgi_id = "97180"
>>> hgnc_mgi_orthology_mapping = pyobo.get_relation_mapping("hgnc", "ro:HOM0000017", "mgi")
>>> assert mouse_mapt_mgi_id == hgnc_mgi_orthology_mapping[human_mapt_hgnc_id]
```

If you want to do it in one line, use:

```python

>>> import pyobo
>>> human_mapt_hgnc_id = "6893"
>>> mouse_mapt_mgi_id = "97180"
>>> assert mouse_mapt_mgi_id == pyobo.get_relation("hgnc", "ro:HOM0000017", "mgi", human_mapt_hgnc_id)
```

### Writings Tests that Use PyOBO

If you're writing your own code that relies on PyOBO, and unit testing it (as
you should) in a continuous integration setting, you've probably realized that
loading all the resources on each build is not so fast. In those scenarios, you
can use some of the pre-build patches like in the following:

```python
import unittest
import pyobo
from pyobo.mocks import get_mock_id_name_mapping

mock_id_name_mapping = get_mock_id_name_mapping({
  "chebi": {
      "132964": "fluazifop-P-butyl",
  },
})

class MyTestCase(unittest.TestCase):
  def my_test(self):
      with mock_id_name_mapping:
          # use functions directly, or use your functions that wrap them
          pyobo.get_name("chebi", "1234")
```

## Troubleshooting

The OBO Foundry seems to be pretty unstable with respect to the URLs to OBO
resources. If you get an error like:

```
pyobo.getters.MissingOboBuild: OBO Foundry is missing a build for: mondo
```

Then you should check the corresponding page on the OBO Foundry (in this case,
http://www.obofoundry.org/ontology/mondo.html) and make update to the `url`
entry for that namespace in the Bioregistry.

## 🚀 Installation

The most recent release can be installed from
[PyPI](https://pypi.org/project/pyobo/) with uv:

```console
$ uv pip install pyobo
```

or with pip:

```console
$ python3 -m pip install pyobo
```

The most recent code and data can be installed directly from GitHub with uv:

```console
$ uv pip install git+https://github.com/biopragmatics/pyobo.git
```

or with pip:

```console
$ python3 -m pip install git+https://github.com/biopragmatics/pyobo.git
```

## 👐 Contributing

Contributions, whether filing an issue, making a pull request, or forking, are
appreciated. See
[CONTRIBUTING.md](https://github.com/biopragmatics/pyobo/blob/master/.github/CONTRIBUTING.md)
for more information on getting involved.

## 👋 Attribution

### ⚖️ License

The code in this package is licensed under the MIT License.

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### 📖 Citation

Citation goes here!
-->

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### 🎁 Support

This project has been supported by the following organizations (in alphabetical order):

- [Biopragmatics Lab](https://biopragmatics.github.io)

-->

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### 💰 Funding

This project has been supported by the following grants:

| Funding Body  | Program                                                      | Grant Number |
|---------------|--------------------------------------------------------------|--------------|
| Funder        | [Grant Name (GRANT-ACRONYM)](https://example.com/grant-link) | ABCXYZ       |
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### 🍪 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

<details>
  <summary>See developer instructions</summary>

The final section of the README is for if you want to get involved by making a
code contribution.

### Development Installation

To install in development mode, use the following:

```console
$ git clone git+https://github.com/biopragmatics/pyobo.git
$ cd pyobo
$ uv pip install -e .
```

Alternatively, install using pip:

```console
$ python3 -m pip install -e .
```

### 🥼 Testing

After cloning the repository and installing `tox` with
`uv tool install tox --with tox-uv` or `python3 -m pip install tox tox-uv`, the
unit tests in the `tests/` folder can be run reproducibly with:

```console
$ tox -e py
```

Additionally, these tests are automatically re-run with each commit in a
[GitHub Action](https://github.com/biopragmatics/pyobo/actions?query=workflow%3ATests).

### 📖 Building the Documentation

The documentation can be built locally using the following:

```console
$ git clone git+https://github.com/biopragmatics/pyobo.git
$ cd pyobo
$ tox -e docs
$ open docs/build/html/index.html
```

The documentation automatically installs the package as well as the `docs` extra
specified in the [`pyproject.toml`](pyproject.toml). `sphinx` plugins like
`texext` can be added there. Additionally, they need to be added to the
`extensions` list in [`docs/source/conf.py`](docs/source/conf.py).

The documentation can be deployed to [ReadTheDocs](https://readthedocs.io) using
[this guide](https://docs.readthedocs.io/en/stable/intro/import-guide.html). The
[`.readthedocs.yml`](.readthedocs.yml) YAML file contains all the configuration
you'll need. You can also set up continuous integration on GitHub to check not
only that Sphinx can build the documentation in an isolated environment (i.e.,
with `tox -e docs-test`) but also that
[ReadTheDocs can build it too](https://docs.readthedocs.io/en/stable/pull-requests.html).

</details>

## 🧑‍💻 For Maintainers

<details>
  <summary>See maintainer instructions</summary>

### Initial Configuration

#### Configuring ReadTheDocs

[ReadTheDocs](https://readthedocs.org) is an external documentation hosting
service that integrates with GitHub's CI/CD. Do the following for each
repository:

1. Log in to ReadTheDocs with your GitHub account to install the integration at
   https://readthedocs.org/accounts/login/?next=/dashboard/
2. Import your project by navigating to https://readthedocs.org/dashboard/import
   then clicking the plus icon next to your repository
3. You can rename the repository on the next screen using a more stylized name
   (i.e., with spaces and capital letters)
4. Click next, and you're good to go!

#### Configuring Archival on Zenodo

[Zenodo](https://zenodo.org) is a long-term archival system that assigns a DOI
to each release of your package. Do the following for each repository:

1. Log in to Zenodo via GitHub with this link:
   https://zenodo.org/oauth/login/github/?next=%2F. This brings you to a page
   that lists all of your organizations and asks you to approve installing the
   Zenodo app on GitHub. Click "grant" next to any organizations you want to
   enable the integration for, then click the big green "approve" button. This
   step only needs to be done once.
2. Navigate to https://zenodo.org/account/settings/github/, which lists all of
   your GitHub repositories (both in your username and any organizations you
   enabled). Click the on/off toggle for any relevant repositories. When you
   make a new repository, you'll have to come back to this

After these steps, you're ready to go! After you make "release" on GitHub (steps
for this are below), you can navigate to
https://zenodo.org/account/settings/github/repository/biopragmatics/pyobo to see
the DOI for the release and link to the Zenodo record for it.

#### Registering with the Python Package Index (PyPI)

The [Python Package Index (PyPI)](https://pypi.org) hosts packages so they can
be easily installed with `pip`, `uv`, and equivalent tools.

1. Register for an account [here](https://pypi.org/account/register)
2. Navigate to https://pypi.org/manage/account and make sure you have verified
   your email address. A verification email might not have been sent by default,
   so you might have to click the "options" dropdown next to your address to get
   to the "re-send verification email" button
3. 2-Factor authentication is required for PyPI since the end of 2023 (see this
   [blog post from PyPI](https://blog.pypi.org/posts/2023-05-25-securing-pypi-with-2fa/)).
   This means you have to first issue account recovery codes, then set up
   2-factor authentication
4. Issue an API token from https://pypi.org/manage/account/token

This only needs to be done once per developer.

#### Configuring your machine's connection to PyPI

This needs to be done once per machine.

```console
$ uv tool install keyring
$ keyring set https://upload.pypi.org/legacy/ __token__
$ keyring set https://test.pypi.org/legacy/ __token__
```

Note that this deprecates previous workflows using `.pypirc`.

### 📦 Making a Release

#### Uploading to PyPI

After installing the package in development mode and installing `tox` with
`uv tool install tox --with tox-uv` or `python3 -m pip install tox tox-uv`, run
the following from the console:

```console
$ tox -e finish
```

This script does the following:

1. Uses [bump-my-version](https://github.com/callowayproject/bump-my-version) to
   switch the version number in the `pyproject.toml`, `CITATION.cff`,
   `src/pyobo/version.py`, and [`docs/source/conf.py`](docs/source/conf.py) to
   not have the `-dev` suffix
2. Packages the code in both a tar archive and a wheel using
   [`uv build`](https://docs.astral.sh/uv/guides/publish/#building-your-package)
3. Uploads to PyPI using
   [`uv publish`](https://docs.astral.sh/uv/guides/publish/#publishing-your-package).
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.

#### Releasing on GitHub

1. Navigate to https://github.com/biopragmatics/pyobo/releases/new to draft a
   new release
2. Click the "Choose a Tag" dropdown and select the tag corresponding to the
   release you just made
3. Click the "Generate Release Notes" button to get a quick outline of recent
   changes. Modify the title and description as you see fit
4. Click the big green "Publish Release" button

This will trigger Zenodo to assign a DOI to your release as well.

### Updating Package Boilerplate

This project uses `cruft` to keep boilerplate (i.e., configuration, contribution
guidelines, documentation configuration) up-to-date with the upstream
cookiecutter package. Install cruft with either `uv tool install cruft` or
`python3 -m pip install cruft` then run:

```console
$ cruft update
```

More info on Cruft's update command is available
[here](https://github.com/cruft/cruft?tab=readme-ov-file#updating-a-project).

</details>