v2.1.1: Offline setting

What's Changed

• Dev 2.1.1 by @SeonghwanSeo in #11

Full Changelog: v2.1.0...v2.1.1

v2.1.0: Python API for DL developer

What's Changed

• Dev 2.1.0 by @SeonghwanSeo in #10
• Example scripts in /src/pmnet_appl/
• Python API

from pmnet.api import get_pmnet_dev, PharmacoNet, ProteinParser

module: PharmacoNet = get_pmnet_dev('cuda')
parser = ProteinParser(center_noise = 0.0) # for data-augmentation, use center_noise>0 (recommend: 3.0)

protein_data = parser.parse(<protein_path>, center=<pocket_center>)
pmnet_attr = module.run_extraction(protein_data)
...

Future Plan

• Release TacoGFN reward function after acceptance.

Full Changelog: v2.0.3...v2.1.0

v2.0.3 bugfix

Full Changelog: v2.0.2...v2.0.3

v2.0.2

What's Changed

• Dev 2.0.2 by @SeonghwanSeo in #8

pre-release version of v2.1.0
Version v2.1.0 will include the applications that use PharmacoNet representation, such as TacoGFN.

Full Changelog: v2.0.1...v2.0.2

v2.0.1

What's Changed

• Dev 2.0.1 by @SeonghwanSeo in #7
• Feature Extraction: Return numpy object -> torch object in the current device (CUDA)
  This change allows for better integration with DL models.
• Code Refactoring

Full Changelog: v2.0.0...v2.0.1

v2.0.0

What's Changed

• Update by @SeonghwanSeo in #3
• Develop Performance & OpenPharmaco Release by @SeonghwanSeo in #4

New Contributors

• @SeonghwanSeo made their first contribution in #3

Full Changelog: https://github.com/SeonghwanSeo/PharmacoNet/commits/v2.0.0

Performance Improvement

Performance improvement - better accuracy and speed.