stjames 0.0.114__py3-none-any.whl → 0.0.115__py3-none-any.whl

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Files changed (6) hide show
  1. stjames/workflows/pka.py +4 -4
  2. {stjames-0.0.114.dist-info → stjames-0.0.115.dist-info}/METADATA +1 -1
  3. {stjames-0.0.114.dist-info → stjames-0.0.115.dist-info}/RECORD +6 -6
  4. {stjames-0.0.114.dist-info → stjames-0.0.115.dist-info}/WHEEL +0 -0
  5. {stjames-0.0.114.dist-info → stjames-0.0.115.dist-info}/licenses/LICENSE +0 -0
  6. {stjames-0.0.114.dist-info → stjames-0.0.115.dist-info}/top_level.txt +0 -0
stjames/workflows/pka.py CHANGED
@@ -10,7 +10,7 @@ from ..molecule import Molecule
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  from ..solvent import Solvent
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  from .workflow import DBCalculation, MoleculeWorkflow, SMILESWorkflow
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- CHEMPROP_NEVOLIANUS2025_ALLOWED_SOLVENTS = {
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+ CHEMPROP_NEVOLIANIS2025_ALLOWED_SOLVENTS = {
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  Solvent.WATER,
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  Solvent.DIMETHYLSULFOXIDE,
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  Solvent.DIMETHYLFORMAMIDE,
@@ -24,7 +24,7 @@ CHEMPROP_NEVOLIANUS2025_ALLOWED_SOLVENTS = {
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  class MicroscopicpKaMethod(LowercaseStrEnum):
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  AIMNET2_WAGEN2024 = "aimnet2_wagen2024"
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- CHEMPROP_NEVOLIANUS2025 = "chemprop_nevolianus2025"
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+ CHEMPROP_NEVOLIANIS2025 = "chemprop_nevolianis2025"
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  class pKaMicrostate(Base):
@@ -102,8 +102,8 @@ class pKaWorkflow(SMILESWorkflow, MoleculeWorkflow):
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  case MicroscopicpKaMethod.AIMNET2_WAGEN2024:
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  if self.solvent is not Solvent.WATER:
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  raise ValueError(f"{self.microscopic_pka_method} only supports water")
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- case MicroscopicpKaMethod.CHEMPROP_NEVOLIANUS2025:
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- if self.solvent not in CHEMPROP_NEVOLIANUS2025_ALLOWED_SOLVENTS:
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+ case MicroscopicpKaMethod.CHEMPROP_NEVOLIANIS2025:
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+ if self.solvent not in CHEMPROP_NEVOLIANIS2025_ALLOWED_SOLVENTS:
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  raise ValueError(f"Solvent `{self.solvent}` is not supported by method `{self.microscopic_pka_method}`.")
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  if len(self.protonate_atoms) or len(self.deprotonate_atoms):
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  raise ValueError(f"Method `{self.microscopic_pka_method}` does not support selecting atoms by number.")
{stjames-0.0.114.dist-info → stjames-0.0.115.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: stjames
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- Version: 0.0.114
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+ Version: 0.0.115
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  Summary: standardized JSON atom/molecule encoding scheme
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  Author-email: Corin Wagen <corin@rowansci.com>
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  Project-URL: Homepage, https://github.com/rowansci/stjames
{stjames-0.0.114.dist-info → stjames-0.0.115.dist-info}/RECORD RENAMED
@@ -55,7 +55,7 @@ stjames/workflows/macropka.py,sha256=Krj0xXuB-u57Kqlf4bbRiHDUWCpliFr6YPiYqPmYaWk
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  stjames/workflows/molecular_dynamics.py,sha256=HqWNxxPSAphfI0DdbTERFkq8UeBjEvhnA_ETv0xw_RY,3522
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  stjames/workflows/multistage_opt.py,sha256=UN-4WLsT2WEjO5KqDPrcCkb708Co-ZScHx3g2bto768,16597
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  stjames/workflows/nmr.py,sha256=1QEF4SB6dWIr-jzLEZ7V972UnRUOTufOJSHwIGyV3dM,2681
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- stjames/workflows/pka.py,sha256=EaeC61dIiG_-ymA_BY0Be-pATpI2sHhYVRu4DXKRYzA,4580
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+ stjames/workflows/pka.py,sha256=i-jzl2lN0yRWc0tgrWSBCplITEByfRyEQrlUhjnzcBc,4580
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  stjames/workflows/pose_analysis_md.py,sha256=KLxSSuM60UpVawDI2xTvsMXoLHFIlA2CtVbpD0uePF4,4803
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  stjames/workflows/protein_cofolding.py,sha256=cN0WUh8trrWwzNvoU75hB-VectIer-g5sMKgibQJcfE,4293
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  stjames/workflows/redox_potential.py,sha256=7S18t9Y3eynSnA3lZbRlvLfdbgeBopdiigLzt1zxg5c,3871
@@ -65,8 +65,8 @@ stjames/workflows/spin_states.py,sha256=0degmE-frovgoXweshZyjfjqL7nkbaFoO9YoJhvQ
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  stjames/workflows/strain.py,sha256=paYxDDQTB1eYP_c2kLVz1-QX7Vpw0LLb3ujnFin_SOM,1834
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  stjames/workflows/tautomer.py,sha256=7eYKziGPg8Km6lfowTzSkgJfJ4SHUPrAmnTf8Bi-SB0,1164
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  stjames/workflows/workflow.py,sha256=OE05pt2ZOd8TzTOlBngXCVg9wv_553ZR60VNRPlq0f8,1953
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- stjames-0.0.114.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
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- stjames-0.0.114.dist-info/METADATA,sha256=g-8yhWenZ6ulvAFzbqp-TFYi9u6FWUsGfus8qw0WMKk,1725
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- stjames-0.0.114.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- stjames-0.0.114.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.114.dist-info/RECORD,,
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+ stjames-0.0.115.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
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+ stjames-0.0.115.dist-info/METADATA,sha256=SXjEZ5InRPFPo1QtWBhil1BqW-YIjY9b-xH8pt1F-3Y,1725
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+ stjames-0.0.115.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ stjames-0.0.115.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.115.dist-info/RECORD,,