Skip to main content

Syntheseus wrapper for PaRoutes benchmark.

Project description

Syntheseus PaRoutes

This is a small python package which provides access to the PaRoutes benchmark with the classes defined in syntheseus.

The package provides the following:

from syntheseus_paroutes.model import PaRoutesModel
model = PaRoutesModel()  # a syntheseus BackwardReactionModel object using pre-trained PaRoutes template classifier

from syntheseus_paroutes.inventory import PaRoutesInventory
inventory = PaRoutesInventory(n=5)  # inventory from their "n=5" benchmark

from syntheseus_paroutes.targets import get_target_smiles_list
targets = get_target_smiles_list(n=5)  # test SMILES for "n=5" benchmark

Development

Ensure to install all pre-commit hooks and run unit tests (provided by pytest).

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

syntheseus-paroutes-0.1.0.tar.gz (6.8 kB view details)

Uploaded Source

Built Distribution

syntheseus_paroutes-0.1.0-py3-none-any.whl (7.2 kB view details)

Uploaded Python 3

File details

Details for the file syntheseus-paroutes-0.1.0.tar.gz.

File metadata

  • Download URL: syntheseus-paroutes-0.1.0.tar.gz
  • Upload date:
  • Size: 6.8 kB
  • Tags: Source
  • Uploaded using Trusted Publishing? Yes
  • Uploaded via: twine/5.0.0 CPython/3.12.2

File hashes

Hashes for syntheseus-paroutes-0.1.0.tar.gz
Algorithm Hash digest
SHA256 c4723d36509cc480817bc3b89028408a6b7e1494e2fa7d5ec523461df74763ef
MD5 5776e0e328822e4e34eef85418287598
BLAKE2b-256 480b7c8d0e76b5ad5983fc0c3efa8bc67c704ce0727ffc8d004700583bb21be4

See more details on using hashes here.

Provenance

File details

Details for the file syntheseus_paroutes-0.1.0-py3-none-any.whl.

File metadata

File hashes

Hashes for syntheseus_paroutes-0.1.0-py3-none-any.whl
Algorithm Hash digest
SHA256 b93969bb764054b8567bf31818b1d333a1254e1a88fc67fdfb70a9313afc0a71
MD5 cf400557a58f3991dabc9067a19bc870
BLAKE2b-256 b348fa4defe49882ae83adc16ac05e74e28909f96d5636af1cdff806a7066372

See more details on using hashes here.

Provenance

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page