stjames 0.0.97__py3-none-any.whl → 0.0.98__py3-none-any.whl

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Files changed (6) hide show
  1. stjames/workflows/nmr.py +1 -1
  2. {stjames-0.0.97.dist-info → stjames-0.0.98.dist-info}/METADATA +1 -1
  3. {stjames-0.0.97.dist-info → stjames-0.0.98.dist-info}/RECORD +6 -6
  4. {stjames-0.0.97.dist-info → stjames-0.0.98.dist-info}/WHEEL +0 -0
  5. {stjames-0.0.97.dist-info → stjames-0.0.98.dist-info}/licenses/LICENSE +0 -0
  6. {stjames-0.0.97.dist-info → stjames-0.0.98.dist-info}/top_level.txt +0 -0
stjames/workflows/nmr.py CHANGED
@@ -68,6 +68,6 @@ class NMRSpectroscopyWorkflow(MoleculeWorkflow):
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  boltzmann_weights: Annotated[list[float], AfterValidator(round_list(3))] = []
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  per_conformer_chemical_shifts: list[Annotated[list[float | None], AfterValidator(round_optional_list(3))]] = []
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  chemical_shifts: Annotated[list[float | None], AfterValidator(round_optional_list(3))] = []
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- symmetry_equivalent_nuclei: set[set[int]] = set()
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+ symmetry_equivalent_nuclei: list[set[int]] = []
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  predicted_peaks: dict[int, list[NMRPeak]] = {}
{stjames-0.0.97.dist-info → stjames-0.0.98.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: 0.0.97
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+ Version: 0.0.98
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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-0.0.97.dist-info → stjames-0.0.98.dist-info}/RECORD RENAMED
@@ -51,7 +51,7 @@ stjames/workflows/irc.py,sha256=ZP7icylW8rgo_Uh7h3bmyumn0ru1IyF-61nP5Jnmq3M,3402
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  stjames/workflows/macropka.py,sha256=KRIyk4gsSYL3eqyzCDndStGLwjWSo60cgCAzvAoD1Nk,3754
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  stjames/workflows/molecular_dynamics.py,sha256=kxugE73Ntzpj-xpJSoQ1EwGzXXdvi_NTyeP4913EVwE,3173
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  stjames/workflows/multistage_opt.py,sha256=SpbA8hNvktnlLS7C-9mBNGluBSrdVS8ygHl1C4TzWcI,16499
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- stjames/workflows/nmr.py,sha256=MMj91jAfq5J7AE9-eP4eiaP1GxF9r_-3AFv-SGGQXiQ,2710
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+ stjames/workflows/nmr.py,sha256=LKIOJHenzPTALv2ov5cImMknZ4JiYjxnpVSctbIRKvA,2708
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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=6WWbVOGzFjIRgQLMmMVODfIxo1jYFmRS1xnJmN0kOBw,3016
@@ -61,8 +61,8 @@ stjames/workflows/solubility.py,sha256=kGfVyPPGDLRpf2j6dSY7woCkfsoXSbUzdSImA4mcM
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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-0.0.97.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.97.dist-info/METADATA,sha256=l2nJS6OssSW6Dk28HIQsfD1cPKOePXAP8Tqy2FUngCs,1724
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- stjames-0.0.97.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- stjames-0.0.97.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.97.dist-info/RECORD,,
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+ stjames-0.0.98.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.98.dist-info/METADATA,sha256=Nc6lMpSB2hbXb3cTv79Z1WDDGfQpUe3O3JLjjFi6UMs,1724
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+ stjames-0.0.98.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ stjames-0.0.98.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.98.dist-info/RECORD,,