thera-py 0.13.0
VICC normalization routines for therapeutics
Requires Python: >=3.11

# Thera-Py

[![image](https://img.shields.io/pypi/v/thera-py.svg)](https://pypi.python.org/pypi/thera-py) [![image](https://img.shields.io/pypi/l/thera-py.svg)](https://pypi.python.org/pypi/thera-py) [![image](https://img.shields.io/pypi/pyversions/thera-py.svg)](https://pypi.python.org/pypi/thera-py) [![Actions status](https://github.com/cancervariants/therapy-normalization/actions/workflows/checks.yaml/badge.svg)](https://github.com/cancervariants/therapy-normalization/actions/checks.yaml) [![DOI: 10.1093/jamiaopen/ooad093](https://img.shields.io/badge/DOI-10.1093%2Fjamiaopen%2Fooad093-blue)](https://doi.org/10.1093/jamiaopen/ooad093)

<!-- description -->
`Thera-Py` normalizes free-text names and references for drugs and other biomedical therapeutics to stable, unambiguous concept identifiers to support genomic knowledge harmonization.
<!-- /description -->

---

[Live OpenAPI service](https://normalize.cancervariants.org/therapy/)

---

## Installation

Install from [PyPI](https://pypi.org/project/thera-py):

```shell
python3 -m pip install thera-py
```

## Docker Installation (Preferred)

We recommend installing the Therapy Normalizer using Docker.

### Requirements

* [Docker](https://docs.docker.com/get-started/get-docker/)

### Build, (re)create, and start containers

```shell
docker compose up
```

Point your browser to <http://localhost:8001/therapy/>.

## Usage

### Deploying DynamoDB Locally

We use Amazon DynamoDB for data storage. To deploy locally, follow [these instructions](https://docs.aws.amazon.com/amazondynamodb/latest/developerguide/DynamoDBLocal.DownloadingAndRunning.html).

### Setting Environment Variables
RxNorm requires a UMLS license, which you can register for one [here](https://www.nlm.nih.gov/research/umls/index.html).
You must set the `UMLS_API_KEY` environment variable to your API key. This can be found in the [UTS 'My Profile' area](https://uts.nlm.nih.gov/uts/profile) after singing in.

```shell script
export UMLS_API_KEY=12345-6789-abcdefg-hijklmnop  # make sure to replace with your key!
```

HemOnc.org data requires a Harvard Dataverse API token. You must create a user account on the [Harvard Dataverse website](https://dataverse.harvard.edu/), you can follow [these instructions](https://guides.dataverse.org/en/latest/user/account.html) to create an account and generate an API token. Once you have an API token, set the following environment variable:

```shell script
export HARVARD_DATAVERSE_API_KEY=12345-6789-abcdefgh-hijklmnop  # make sure to replace with your key!
```

#### Update source(s)

The Therapy Normalizer currently aggregates therapy data from:
* [ChEMBL](https://www.ebi.ac.uk/chembl/)
* [ChemIDPlus](https://chem.nlm.nih.gov/chemidplus/)
* [DrugBank](https://go.drugbank.com/) (using CC0 data only)
* [Drugs@FDA](https://www.accessdata.fda.gov/scripts/cder/daf/)
* [The IUPHAR/BPS Guide to PHARMACOLOGY](https://www.guidetopharmacology.org/)
* [HemOnc.org](https://hemonc.org/wiki/Main_Page) (using CC-BY data only).
* [The National Cancer Institute Thesaurus](https://ncithesaurus.nci.nih.gov/ncitbrowser/)
* [RxNorm](https://www.nlm.nih.gov/research/umls/rxnorm/index.html)
* [Wikidata](https://www.wikidata.org/wiki/Wikidata:Main_Page)

Direct data management requires installation of the `etl` dependency group:

```shell
python3 -m pip install 'thera-py[etl]'
```

To update source(s), pass them as arguments to the command `thera-py update`. For example, the following command updates ChEMBL and Wikidata:

```commandline
thera-py update chembl wikidata
```

You can update all sources at once with the `--all` flag:

```commandline
thera-py update --all
```

Thera-Py can retrieve all required data itself, using the [wags-tails](https://github.com/GenomicMedLab/wags-tails) library. By default, data will be housed under `~/.local/share/wags_tails/` in a format like the following:

```
~/.local/share/wags_tails
├── chembl
│   └── chembl_27.db
├── chemidplus
│   └── chemidplus_20200327.xml
├── drugbank
│   └── drugbank_5.1.8.csv
├── guidetopharmacology
│   ├── guidetopharmacology_ligand_id_mapping_2021.3.tsv
│   └── guidetopharmacology_ligands_2021.3.tsv
├── hemonc
│   ├── hemonc_concepts_20210225.csv
│   ├── hemonc_rels_20210225.csv
│   └── hemonc_synonyms_20210225.csv
├── ncit
│   └── ncit_20.09d.owl
├── rxnorm
│   ├── rxnorm_drug_forms_20210104.yaml
│   └── rxnorm_20210104.RRF
└── wikidata
    └── wikidata_20210425.json
```

Updates to the HemOnc source depend on the [Disease Normalizer](https://github.com/cancervariants/disease-normalization) service. If the Disease Normalizer database appears to be empty or incomplete, updates to HemOnc will also trigger a refresh of the Disease Normalizer database. See its README for additional data requirements.

### Create Merged Concept Groups
The `/normalize` endpoint relies on merged concept groups.  The `--normalize` flag generates these groups:

```commandline
thera-py update --normalize
```

#### Specifying the database URL endpoint

The default URL endpoint is `http://localhost:8000`.
There are two different ways to specify the database URL endpoint.

The first way is to set the `--db_url` flag to the URL endpoint.
```commandline
thera-py update --all --db_url=http://localhost:8001
```

The second way is to set the environment variable `THERAPY_NORM_DB_URL` to the URL endpoint.
```commandline
export THERAPY_NORM_DB_URL="http://localhost:8001"
thera-py update --all
```

### Starting the therapy normalization service

From the project root, run the following:

```commandline
uvicorn therapy.main:app --reload
```

Next, view the OpenAPI docs on your local machine:

http://127.0.0.1:8000/therapy


### FAQ

**A data import method raised a SourceFormatError instance. How do I proceed?**

TheraPy will automatically try to acquire the latest version of data for each source, but sometimes, sources alter the structure of their data (e.g. adding or removing CSV columns). If you encounter a SourceFormatException while importing data, please notify us by creating a new [issue](https://github.com/cancervariants/therapy-normalization/issues) if one doesn't already exist, and we will attempt to resolve it.

In the meantime, you can force TheraPy to use an older data release by removing the incompatible version from the source data folder, manually downloading and replacing it with an older version of the data per the structure described above, and calling the CLI with the `--use_existing` argument.


## Citation

If you use Thera-Py in scientific works, please cite the following article:

> Matthew Cannon, James Stevenson, Kori Kuzma, Susanna Kiwala, Jeremy L Warner, Obi L Griffith, Malachi Griffith, Alex H Wagner, Normalization of drug and therapeutic concepts with Thera-Py, JAMIA Open, Volume 6, Issue 4, December 2023, ooad093, [https://doi.org/10.1093/jamiaopen/ooad093](https://doi.org/10.1093/jamiaopen/ooad093)

## Development

Clone the repo and create a virtual environment:

```shell
git clone https://github.com/cancervariants/therapy-normalization
cd therapy-normalization
python3 -m virtualenv venv
source venv/bin/activate
```

Install development dependencies and `prek`:

```shell
python3 -m pip install -e '.[dev,tests]'
prek install
```

Check style with `ruff`:

```shell
python3 -m ruff format . && python3 -m ruff check --fix .
```

Run tests with `pytest`:

```commandline
pipenv run pytest
```

By default, tests will employ an existing DynamoDB database. For test environments where this is unavailable (e.g. in CI), the `THERAPY_TEST` environment variable can be set to initialize a local DynamoDB instance with miniature versions of input data files before tests are executed.

```commandline
export THERAPY_TEST=true
```

Sometimes, sources will update their data, and our test fixtures and data will become incorrect. The `tests/scripts/` subdirectory includes scripts to rebuild data files, although most fixtures will need to be updated manually.