mol-healer 0.1.0__py3-none-any.whl → 0.1.1__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (8) hide show
  1. healer/__init__.py +1 -1
  2. healer/domain/bb_repository.py +2 -1
  3. {mol_healer-0.1.0.dist-info → mol_healer-0.1.1.dist-info}/METADATA +1 -1
  4. {mol_healer-0.1.0.dist-info → mol_healer-0.1.1.dist-info}/RECORD +8 -8
  5. {mol_healer-0.1.0.dist-info → mol_healer-0.1.1.dist-info}/WHEEL +0 -0
  6. {mol_healer-0.1.0.dist-info → mol_healer-0.1.1.dist-info}/entry_points.txt +0 -0
  7. {mol_healer-0.1.0.dist-info → mol_healer-0.1.1.dist-info}/licenses/LICENSE +0 -0
  8. {mol_healer-0.1.0.dist-info → mol_healer-0.1.1.dist-info}/top_level.txt +0 -0
healer/__init__.py CHANGED
@@ -3,7 +3,7 @@
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  from healer.application.healer import MoleculeHEALER, SiteHEALER, FragmentHEALER
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  from healer.domain.bb_repository import get_repository, clear_repository_cache, BB_PATHS
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- __version__ = "0.1.0"
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+ __version__ = "0.1.1"
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  __all__ = [
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  "MoleculeHEALER",
healer/domain/bb_repository.py CHANGED
@@ -3,6 +3,7 @@
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  """
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  from __future__ import annotations
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+ import os
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  import logging
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  from dataclasses import dataclass, field
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  from pathlib import Path
@@ -19,7 +20,7 @@ logger = logging.getLogger(__name__)
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  _HEALER_PKG = Path(__file__).parent.parent
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  _DATA_DIR = _HEALER_PKG / "data"
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- _BB_DIR = _DATA_DIR / "buildingblocks"
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+ _BB_DIR = Path(os.getenv("HEALER_DATA_DIR", str(_DATA_DIR / "buildingblocks")))
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  BB_PATHS: Dict[str, str] = {
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  "US_stock": str(_BB_DIR / "Enamine_Rush-Delivery_Building_Blocks-US" / "*_processed.sdf"),
{mol_healer-0.1.0.dist-info → mol_healer-0.1.1.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: mol-healer
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- Version: 0.1.0
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+ Version: 0.1.1
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  Summary: Hit Expansion to Advanced Leads Using Enumerated Reactions
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  Author-email: Enes Kelestemur <enesk@email.unc.edu>
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  License-Expression: MIT
{mol_healer-0.1.0.dist-info → mol_healer-0.1.1.dist-info}/RECORD RENAMED
@@ -1,4 +1,4 @@
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- healer/__init__.py,sha256=ZoPA-0iKeGdHxW3Aj5FRtVCQIj-PDNZc53oU4zge0gI,431
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+ healer/__init__.py,sha256=Ig7dSjq3Zf6apKqnRP75xNhSlMLJzaTHNlpzZNbm1XQ,431
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  healer/cli.py,sha256=yyBwf9v9mYtXaL3TBxlRCdlxHgIAyB7dQ6CttAnJIKA,16974
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  healer/application/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  healer/application/healer.py,sha256=hgUoQuW5FUjRLo5SMynOdAwVww054vK0tgafEDSZp08,45443
@@ -9,7 +9,7 @@ healer/data/buildingblocks/test_100_bb_processed.sdf,sha256=ilttA66pEMiQRInnbzbx
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  healer/data/reactions/datamol_rxns.json,sha256=U5ACgbi5WoW6akCc5lYNWzu5qCtH5_H_gDColr0ZJgM,124841
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  healer/data/reactions/reactions.json,sha256=igc22PjxDGFVmqL30eHRxIElfxjbOZRZbY_JBeXIXeQ,104767
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  healer/domain/__init__.py,sha256=Ovxx74hGMxzes9_ajTu-OPlgvgB_IzJW8akq6oSM9Is,704
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- healer/domain/bb_repository.py,sha256=q6pblMT5JfaeaM8E_iAqy8SKUwBl2ySErydZmOlTeKQ,9930
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+ healer/domain/bb_repository.py,sha256=Zk8eVL0H2KekgI_FBkoE56AKjFrzBzIJFrF6uGUoLDs,9981
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  healer/domain/building_block.py,sha256=6Pb-DKY06K0GN07WNTTW3NF3fHvoQpALnDgIghpVeBw,2685
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  healer/domain/composition.py,sha256=7zJakEn7A6o7umQ1kP6F1QL-Uiy7irYPZl0RINUAho8,2133
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  healer/domain/enumeration_record.py,sha256=_09c5I28LjxxVN8GUBVSIC7i1RVerrtcyAJsA_BQyJs,779
@@ -86,9 +86,9 @@ healer/web/static/ketcher/static/js/popup.a25226a6.js,sha256=vviCE9qtxlADgp3TRLp
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  healer/web/static/ketcher/static/js/popup.a25226a6.js.LICENSE.txt,sha256=u_7whDJJhaQXBb4LS6BSdFTHBUMfMa42Hyg3eJWE71M,2857
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  healer/web/static/ketcher/static/js/popup.a25226a6.js.LICENSE.txt:Zone.Identifier,sha256=160oCs1uFqzSg0a2FSaEUR881uUG0ZIhR4m7r4SMOQg,93
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  healer/web/static/ketcher/static/js/popup.a25226a6.js:Zone.Identifier,sha256=160oCs1uFqzSg0a2FSaEUR881uUG0ZIhR4m7r4SMOQg,93
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- mol_healer-0.1.0.dist-info/licenses/LICENSE,sha256=oxohyDXrpFqI-jDj7P6vVyvmx2VTSS-XmAhJlOM-f-U,1072
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- mol_healer-0.1.0.dist-info/METADATA,sha256=vMw99VswapoOdhblCX9wGaIG0pMu3psDwahq6MEjbLk,10498
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- mol_healer-0.1.0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- mol_healer-0.1.0.dist-info/entry_points.txt,sha256=s0D-WiNYMo692yK5-_O1_DYxnBdUh6uYqLBCT38IH8o,132
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- mol_healer-0.1.0.dist-info/top_level.txt,sha256=Xo-bGDCMbHJvDNZoKXsiFM7NpKo1R0koCUSZ04Ngm0E,7
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- mol_healer-0.1.0.dist-info/RECORD,,
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+ mol_healer-0.1.1.dist-info/licenses/LICENSE,sha256=oxohyDXrpFqI-jDj7P6vVyvmx2VTSS-XmAhJlOM-f-U,1072
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+ mol_healer-0.1.1.dist-info/METADATA,sha256=Oa8U1tnz8vbOM9btTO7AlDlB2tHS1g1WecGHcreK06w,10498
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+ mol_healer-0.1.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ mol_healer-0.1.1.dist-info/entry_points.txt,sha256=s0D-WiNYMo692yK5-_O1_DYxnBdUh6uYqLBCT38IH8o,132
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+ mol_healer-0.1.1.dist-info/top_level.txt,sha256=Xo-bGDCMbHJvDNZoKXsiFM7NpKo1R0koCUSZ04Ngm0E,7
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+ mol_healer-0.1.1.dist-info/RECORD,,