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}")
1 maintainer
Metadata
1 maintainer
Release files for rxn-availability 3.0.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
|---|---|---|---|---|
| rxn_availability-3.0.0.tar.gz | 20.8 kB | Without provenance | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| rxn_availability-3.0.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 42.7 kB
Release files / rxn_availability-3.0.0.tar.gz
| Download URL | rxn_availability-3.0.0.tar.gz |
|---|---|
| Size | 20.8 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
5dfe1c86a59ca044a88ba5766cf76df2541198de570a136b079459480c61ba69
|
|
BLAKE2b-256 checksum How to use checksums |
4dfec253009ddb544d921f4a58c19586ae5ca101196e268522e98027a0c77004
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.11.8
|
Release files / rxn_availability-3.0.0-py3-none-any.whl
| Download URL | rxn_availability-3.0.0-py3-none-any.whl |
|---|---|
| Size | 21.9 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
019eda7358a5ed5be7b5cfeb779be70f65a5fa780c4c7208a17ac3e653050318
|
|
BLAKE2b-256 checksum How to use checksums |
6e4c1206ff0fbed0def1f09d9d124f6738eb825f0adea06727422073aa2696dd
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.11.8
|
Security for rxn-availability 3.0.0
Provenance
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No provenance found
None of the files in this release were uploaded with provenance metadata.
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