posebench-fast 0.1.1__py3-none-any.whl → 0.1.2__py3-none-any.whl

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Files changed (5) hide show
  1. posebench_fast/__init__.py +1 -1
  2. posebench_fast/metrics/rmsd.py +1 -1
  3. {posebench_fast-0.1.1.dist-info → posebench_fast-0.1.2.dist-info}/METADATA +1 -2
  4. {posebench_fast-0.1.1.dist-info → posebench_fast-0.1.2.dist-info}/RECORD +5 -5
  5. {posebench_fast-0.1.1.dist-info → posebench_fast-0.1.2.dist-info}/WHEEL +0 -0
posebench_fast/__init__.py CHANGED
@@ -29,7 +29,7 @@ from posebench_fast.metrics.rmsd import (
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  time_limit,
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  )
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- __version__ = "0.1.1"
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+ __version__ = "0.1.2"
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  __all__ = [
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  # RMSD
posebench_fast/metrics/rmsd.py CHANGED
@@ -1,4 +1,4 @@
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- # Taken from https://github.com/RMeli/spyrmsd and https://github.com/gcorso/DiffDock/
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+ # Based on https://github.com/RMeli/spyrmsd
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  import signal
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  from contextlib import contextmanager
{posebench_fast-0.1.1.dist-info → posebench_fast-0.1.2.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: posebench-fast
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- Version: 0.1.1
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+ Version: 0.1.2
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  Summary: Fast docking evaluation metrics: symmetry-corrected RMSD and PoseBusters filters
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  Keywords: docking,rmsd,posebusters,molecular-docking,benchmark
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  Author: Nikolenko
@@ -194,7 +194,6 @@ metrics_df, scored = get_final_results_for_df(
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  - **[PoseBench](https://github.com/BioinfoMachineLearning/PoseBench)** - Original comprehensive benchmark suite for molecular docking. Use if you need full datasets and reproducible benchmark runs.
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  - [spyrmsd](https://github.com/RMeli/spyrmsd) - Symmetry-corrected RMSD algorithms
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  - [PoseBusters](https://github.com/maabuu/posebusters) - Full physical validity validation (27 tests)
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- - [DiffDock](https://github.com/gcorso/DiffDock) - Fast filter implementations origin
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  ## License
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{posebench_fast-0.1.1.dist-info → posebench_fast-0.1.2.dist-info}/RECORD RENAMED
@@ -1,11 +1,11 @@
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- posebench_fast/__init__.py,sha256=_ExeWnJgtI_-Op6Xf07Jgr1gi6WaissAOnrCoCgFs6w,1264
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+ posebench_fast/__init__.py,sha256=MGtB_ierYgvw_yTfIxij0A9DHsL0-PO-UeMgZetQLwM,1264
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  posebench_fast/datasets/__init__.py,sha256=-29X5OLrM8eE-bXnB-S_RC4ROjZq0d0lluVAOKtHkRM,44
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  posebench_fast/filters/__init__.py,sha256=Qm9CK25oMyWwV0gopk7qcU0YQw8cnx9qJFJFQjybSF8,337
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  posebench_fast/filters/fast_filters.py,sha256=qfMNIAyCDXtVh5oDDl-iC-1WKxJmzN55LVJTwbolHE4,17428
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  posebench_fast/metrics/__init__.py,sha256=g49mQpR1uSy6v3gFtarTTVcDKeQXlB3ZONCntFLlRs4,765
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  posebench_fast/metrics/aggregation.py,sha256=QZNRlp40kpdcxjC5H9WyR6KWFzboOHcmcCke8AEdD-w,13046
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- posebench_fast/metrics/rmsd.py,sha256=BmHPzUCBQCEAvG8slbs7mXASZV8_ROn7ljplLcH0OFw,7410
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+ posebench_fast/metrics/rmsd.py,sha256=LwQeSCHtIvXQswnUqAhXWw5-5_43M61k5aQgUhnFoOo,7368
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  posebench_fast/utils/__init__.py,sha256=TMMehJTihRawWfPW_qBEQIVzpf-Z92QujVAcgNydylI,44
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- posebench_fast-0.1.1.dist-info/WHEEL,sha256=5DEXXimM34_d4Gx1AuF9ysMr1_maoEtGKjaILM3s4w4,80
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- posebench_fast-0.1.1.dist-info/METADATA,sha256=_Lmmfdd_F9wUsgLV7jzTDGVnOO2AhcdeNxfvFuaYf2M,7374
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- posebench_fast-0.1.1.dist-info/RECORD,,
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+ posebench_fast-0.1.2.dist-info/WHEEL,sha256=5DEXXimM34_d4Gx1AuF9ysMr1_maoEtGKjaILM3s4w4,80
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+ posebench_fast-0.1.2.dist-info/METADATA,sha256=eW0BUzkLltyHL-_zdEYojSYDbt1xrG9-HPSzQtnNM7s,7288
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+ posebench_fast-0.1.2.dist-info/RECORD,,