Releases: SeonghwanSeo/PharmacoNet
Releases · SeonghwanSeo/PharmacoNet
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.