rxn-availability

Name	rxn-availability JSON
Version	3.0.0 JSON
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Summary	Describe your project here.
upload_time	2024-02-16 21:01:54
maintainer
docs_url	None
author	IBM RXN team
requires_python
license
keywords
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            # rxn-availability

## Development setup

```console
pip install -e ".[dev,rdkit]"
```

## Example

The easiest way to use the package is to rely on the `IsAvailable` object:

```python
from rxn.availability import IsAvailable

is_available_object = IsAvailable()
smiles = "B1C2CCCC1CCC2"
print(f"{smiles} availability: {is_available_object(smiles}")

# BYOC: bring your own compounds
compounds_filepath = "tests/example_compounds.txt"
is_available_object = IsAvailable(additional_compounds_filepath=compounds_filepath)
smiles = "CC(Cc1ccc(cc1)C(C(=O)O)C)C"
print(f"{smiles} availability: {is_available_object(smiles}")
```

            

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