stjames 0.0.36__py3-none-any.whl → 0.0.37__py3-none-any.whl
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- stjames/workflows/conformer.py +19 -6
- {stjames-0.0.36.dist-info → stjames-0.0.37.dist-info}/METADATA +1 -1
- {stjames-0.0.36.dist-info → stjames-0.0.37.dist-info}/RECORD +6 -6
- {stjames-0.0.36.dist-info → stjames-0.0.37.dist-info}/WHEEL +1 -1
- {stjames-0.0.36.dist-info → stjames-0.0.37.dist-info}/LICENSE +0 -0
- {stjames-0.0.36.dist-info → stjames-0.0.37.dist-info}/top_level.txt +0 -0
stjames/workflows/conformer.py
CHANGED
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@@ -45,12 +45,18 @@ class ConformerWorkflow(Workflow):
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conformers: list[Conformer] = []
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def model_post_init(self, __context: Any) -> None:
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self.settings = csearch_settings_by_mode(self.mode)
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self.settings = csearch_settings_by_mode(self.mode, self.settings)
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def csearch_settings_by_mode(mode: Mode) -> ConformerSettings:
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def csearch_settings_by_mode(mode: Mode, old_settings: Optional[ConformerSettings]) -> ConformerSettings:
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if mode == Mode.MANUAL:
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assert old_settings is not None
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return old_settings
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settings: ConformerSettings
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if mode == Mode.METICULOUS:
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-
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settings = CrestConformerSettings(
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gfn=2,
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flags="--ewin 15 --noreftopo",
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max_energy=10,
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@@ -59,7 +65,7 @@ def csearch_settings_by_mode(mode: Mode) -> ConformerSettings:
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)
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elif mode == Mode.CAREFUL:
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-
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settings = CrestConformerSettings(
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gfn="ff",
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flags="--quick --ewin 10 --noreftopo",
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num_confs_considered=150,
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@@ -67,7 +73,7 @@ def csearch_settings_by_mode(mode: Mode) -> ConformerSettings:
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)
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elif mode == Mode.RAPID or Mode.AUTO:
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settings = RdkitConformerSettings(
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num_initial_confs=300,
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max_mmff_energy=15,
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num_confs_considered=100,
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@@ -75,7 +81,7 @@ def csearch_settings_by_mode(mode: Mode) -> ConformerSettings:
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)
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elif mode == Mode.RECKLESS:
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settings = RdkitConformerSettings(
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num_initial_confs=200,
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max_mmff_energy=10,
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num_confs_considered=50,
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@@ -85,3 +91,10 @@ def csearch_settings_by_mode(mode: Mode) -> ConformerSettings:
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else:
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raise ValueError(f"invalid mode ``{mode.value}`` for conformer settings")
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if old_settings is not None:
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settings.final_method = old_settings.final_method
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settings.solvent = old_settings.solvent
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settings.constraints = old_settings.constraints
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return settings
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@@ -21,7 +21,7 @@ stjames/status.py,sha256=wTKNcNxStoEHrxxgr_zTyN90NITa3rxMQZzOgrCifEw,332
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stjames/task.py,sha256=TTl-iTdvDNCZTdPsyS6bYmxzY0ez9PgYlL62fztayXQ,307
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stjames/thermochem_settings.py,sha256=ZTLz31v8Ltutde5Nfm0vH5YahWjcfFWfr_R856KffxE,517
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stjames/workflows/__init__.py,sha256=sy9J04mCJpyVGcG4DecCi6pncwbZVvybI7sJKzavjgo,167
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-
stjames/workflows/conformer.py,sha256=
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stjames/workflows/conformer.py,sha256=ebzLQ3NRUAmUXWGXzz71c2bjO0XlqsAD8D25rS4ANio,2690
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stjames/workflows/descriptors.py,sha256=Jqx_4u_ZhdFJrT-ITU6zlFY0n8llh6zhzIhM38e8NCs,255
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stjames/workflows/fukui.py,sha256=FAabgLi_ig6Zp_jiTkuveP0wAObwv68liuumr85rb0g,366
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stjames/workflows/pka.py,sha256=zpR90Yv2L-D56o2mGArM8027DWpnFFnay31UR9Xh5Nc,774
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@@ -29,8 +29,8 @@ stjames/workflows/redox_potential.py,sha256=iPkFt1Dj1sUywS9pLSEBVpCjHZcEwUESluY0
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stjames/workflows/scan.py,sha256=d1ca1uk1nxdzlSwqMLZ0W1_DHyrQMnHJmvPfziCS0SA,773
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stjames/workflows/tautomer.py,sha256=kZSCHo2Q7LzqtQjF_WyyxjECkndG49T9QOM12hsUkx8,421
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stjames/workflows/workflow.py,sha256=6hFe5PZejJu6bZ3yTkoJ9-xQMBn_-8tUsbk4FUZxog0,367
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stjames-0.0.
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stjames-0.0.
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stjames-0.0.
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stjames-0.0.
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stjames-0.0.
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stjames-0.0.37.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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stjames-0.0.37.dist-info/METADATA,sha256=fQVcsgREoaKpfr0H9PYUF36dCp30GJwCqNjtttTeJyE,1626
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stjames-0.0.37.dist-info/WHEEL,sha256=mguMlWGMX-VHnMpKOjjQidIo1ssRlCFu4a4mBpz1s2M,91
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stjames-0.0.37.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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stjames-0.0.37.dist-info/RECORD,,
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File without changes
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File without changes
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