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v2.1.0: Python API for DL developer
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@SeonghwanSeo SeonghwanSeo released this 28 Aug 14:40
· 10 commits to main since this release
v2.1.0
1729de1
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Learn about vigilant mode.

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

Contributors

SeonghwanSeo
Assets 2
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