Describe your project here.
Project description
rxn-availability
Development setup
pip install -e ".[dev,rdkit]"
Example
The easiest way to use the package is to rely on the IsAvailable object:
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}")
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
rxn_availability-3.0.0.tar.gz
(20.8 kB
view hashes)
Built Distribution
Close
Hashes for rxn_availability-3.0.0-py3-none-any.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 019eda7358a5ed5be7b5cfeb779be70f65a5fa780c4c7208a17ac3e653050318 |
|
| MD5 | dd6ebc45a34aac04c61cb307e8937fbe |
|
| BLAKE2b-256 | 6e4c1206ff0fbed0def1f09d9d124f6738eb825f0adea06727422073aa2696dd |
