stjames 0.0.104__py3-none-any.whl → 0.0.105__py3-none-any.whl

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Files changed (7) hide show
  1. stjames/workflows/nmr.py +2 -2
  2. stjames/workflows/solubility.py +2 -1
  3. {stjames-0.0.104.dist-info → stjames-0.0.105.dist-info}/METADATA +1 -1
  4. {stjames-0.0.104.dist-info → stjames-0.0.105.dist-info}/RECORD +7 -7
  5. {stjames-0.0.104.dist-info → stjames-0.0.105.dist-info}/WHEEL +0 -0
  6. {stjames-0.0.104.dist-info → stjames-0.0.105.dist-info}/licenses/LICENSE +0 -0
  7. {stjames-0.0.104.dist-info → stjames-0.0.105.dist-info}/top_level.txt +0 -0
stjames/workflows/nmr.py CHANGED
@@ -9,7 +9,7 @@ from ..mode import Mode
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  from ..settings import Settings
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  from ..solvent import Solvent
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  from ..types import UUID, round_list
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- from .conformer_search import ConformerGenSettings, iMTDSettings
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+ from .conformer_search import ConformerGenSettingsUnion, iMTDSettings
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  from .multistage_opt import MultiStageOptSettings
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  from .workflow import MoleculeWorkflow
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@@ -58,7 +58,7 @@ class NMRSpectroscopyWorkflow(MoleculeWorkflow):
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  nmr_method: NMRMethod = NMRMethod.MAGNETZERO
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  solvent: Solvent = Solvent.CHLOROFORM
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- conf_gen_settings: ConformerGenSettings | None = iMTDSettings(mode="careful")
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+ conf_gen_settings: ConformerGenSettingsUnion | None = iMTDSettings(mode="careful")
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  multistage_opt_settings: MultiStageOptSettings | None = MultiStageOptSettings(
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  mode=Mode.MANUAL,
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  optimization_settings=[Settings(method="aimnet2_wb97md3", tasks=["optimize"])],
stjames/workflows/solubility.py CHANGED
@@ -41,6 +41,7 @@ class SolubilityWorkflow(SMILESWorkflow):
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  Inputs:
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  :param initial_smiles: SMILES string of the molecule
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+ :param solubility_method: model used for solubility prediction
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  :param solvents: list of solvent SMILES strings
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  :param temperatures: temperatures in K
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@@ -48,8 +49,8 @@ class SolubilityWorkflow(SMILESWorkflow):
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  :param solubilities: {solvent: SolubilityResult}
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  """
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- solubility_method: SolubilityMethod = SolubilityMethod.FASTSOLV
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  initial_smiles: str
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+ solubility_method: SolubilityMethod = SolubilityMethod.FASTSOLV
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  solvents: list[str] = ["O"]
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  temperatures: list[float] = [298.15]
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{stjames-0.0.104.dist-info → stjames-0.0.105.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: 0.0.104
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+ Version: 0.0.105
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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-0.0.104.dist-info → stjames-0.0.105.dist-info}/RECORD RENAMED
@@ -54,18 +54,18 @@ stjames/workflows/irc.py,sha256=ZP7icylW8rgo_Uh7h3bmyumn0ru1IyF-61nP5Jnmq3M,3402
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  stjames/workflows/macropka.py,sha256=Krj0xXuB-u57Kqlf4bbRiHDUWCpliFr6YPiYqPmYaWk,3803
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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=2314qzkAFt-Wu6IDC2AI7eedYocqcCxIy9uZWkHMz_Q,2671
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+ stjames/workflows/nmr.py,sha256=1QEF4SB6dWIr-jzLEZ7V972UnRUOTufOJSHwIGyV3dM,2681
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  stjames/workflows/pka.py,sha256=j3vBh2YM3nJzJ1XJKPsmYahRCeaU9n3P-G-u9_moaFw,2065
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  stjames/workflows/pose_analysis_md.py,sha256=ES0XlzaLpTjhLrNvcB0zFZa1b1ZHXekN72EbLsx0Skw,4723
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  stjames/workflows/protein_cofolding.py,sha256=ZjHER5DsO2vgCpgqttcNIU8xISN5B4DdqdrTxLKFsKY,2998
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  stjames/workflows/redox_potential.py,sha256=7S18t9Y3eynSnA3lZbRlvLfdbgeBopdiigLzt1zxg5c,3871
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  stjames/workflows/scan.py,sha256=DXQBpa2t2PowAtOwmdgpxaSLq--fEShljzAGSb8Nf5U,2993
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- stjames/workflows/solubility.py,sha256=DhsOxThAslWihpvOKJINNeMiBWSEzRsdqBlfgo2PwX4,2961
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+ stjames/workflows/solubility.py,sha256=lfCVvJjqEaddLUpK6WBxjB7u12Sci-K95A5_qIMkIRM,3028
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  stjames/workflows/spin_states.py,sha256=0degmE-frovgoXweshZyjfjqL7nkbaFoO9YoJhvQnaI,4748
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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-0.0.104.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
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- stjames-0.0.104.dist-info/METADATA,sha256=QxRGE9VE23ySAMwV5fF1-76H1oupQDGabT8aTMdUz7k,1725
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- stjames-0.0.104.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- stjames-0.0.104.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.104.dist-info/RECORD,,
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+ stjames-0.0.105.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
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+ stjames-0.0.105.dist-info/METADATA,sha256=H8v2QtQVxJf93AM44xzVNicBeQUgxtKRtIT9T2Llb38,1725
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+ stjames-0.0.105.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ stjames-0.0.105.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.105.dist-info/RECORD,,