stjames 0.0.95__py3-none-any.whl → 0.0.96__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.

Potentially problematic release.

This version of stjames might be problematic. Click here for more details.

Files changed (6) hide show
  1. stjames/workflows/nmr.py +4 -4
  2. {stjames-0.0.95.dist-info → stjames-0.0.96.dist-info}/METADATA +1 -1
  3. {stjames-0.0.95.dist-info → stjames-0.0.96.dist-info}/RECORD +6 -6
  4. {stjames-0.0.95.dist-info → stjames-0.0.96.dist-info}/WHEEL +0 -0
  5. {stjames-0.0.95.dist-info → stjames-0.0.96.dist-info}/licenses/LICENSE +0 -0
  6. {stjames-0.0.95.dist-info → stjames-0.0.96.dist-info}/top_level.txt +0 -0
stjames/workflows/nmr.py CHANGED
@@ -35,8 +35,8 @@ class NMRSpectroscopyWorkflow(MoleculeWorkflow):
35
35
  Results:
36
36
  :param conformers: list of conformer UUIDs
37
37
  :param boltzmann_weights: the boltzmann weights for each conformer
38
- :param per_conformer_isotopic_shieldings: the per-atom shieldings for each conformer
39
- :param isotopic_shieldings: the per-atom shieldings
38
+ :param per_conformer_chemical_shifts: the per-atom shifts for each conformer
39
+ :param chemical_shifts: the per-atom shifts
40
40
  """
41
41
 
42
42
  nmr_method: NMRMethod = NMRMethod.MAGNETZERO
@@ -50,5 +50,5 @@ class NMRSpectroscopyWorkflow(MoleculeWorkflow):
50
50
 
51
51
  conformers: list[UUID] = []
52
52
  boltzmann_weights: Annotated[list[float], AfterValidator(round_list(3))] = []
53
- per_conformer_isotropic_shieldings: list[Annotated[list[float], AfterValidator(round_list(3))]] = []
54
- isotropic_shieldings: Annotated[list[float], AfterValidator(round_list(3))] = []
53
+ per_conformer_chemical_shifts: list[Annotated[list[float], AfterValidator(round_list(3))]] = []
54
+ chemical_shifts: Annotated[list[float], AfterValidator(round_list(3))] = []
{stjames-0.0.95.dist-info → stjames-0.0.96.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: stjames
3
- Version: 0.0.95
3
+ Version: 0.0.96
4
4
  Summary: standardized JSON atom/molecule encoding scheme
5
5
  Author-email: Corin Wagen <corin@rowansci.com>
6
6
  Project-URL: Homepage, https://github.com/rowansci/stjames
{stjames-0.0.95.dist-info → stjames-0.0.96.dist-info}/RECORD RENAMED
@@ -51,7 +51,7 @@ stjames/workflows/irc.py,sha256=ZP7icylW8rgo_Uh7h3bmyumn0ru1IyF-61nP5Jnmq3M,3402
51
51
  stjames/workflows/macropka.py,sha256=KRIyk4gsSYL3eqyzCDndStGLwjWSo60cgCAzvAoD1Nk,3754
52
52
  stjames/workflows/molecular_dynamics.py,sha256=kxugE73Ntzpj-xpJSoQ1EwGzXXdvi_NTyeP4913EVwE,3173
53
53
  stjames/workflows/multistage_opt.py,sha256=SpbA8hNvktnlLS7C-9mBNGluBSrdVS8ygHl1C4TzWcI,16499
54
- stjames/workflows/nmr.py,sha256=mSmBl_kp5sWKExO-2xxfcqGtf-cot3YTcGpzBfoh68g,2023
54
+ stjames/workflows/nmr.py,sha256=fDtP94oKErPvRlR1x4kSYSycICizTNROEdwnLsxP72c,1997
55
55
  stjames/workflows/pka.py,sha256=j3vBh2YM3nJzJ1XJKPsmYahRCeaU9n3P-G-u9_moaFw,2065
56
56
  stjames/workflows/pose_analysis_md.py,sha256=ES0XlzaLpTjhLrNvcB0zFZa1b1ZHXekN72EbLsx0Skw,4723
57
57
  stjames/workflows/protein_cofolding.py,sha256=6WWbVOGzFjIRgQLMmMVODfIxo1jYFmRS1xnJmN0kOBw,3016
@@ -61,8 +61,8 @@ stjames/workflows/solubility.py,sha256=kGfVyPPGDLRpf2j6dSY7woCkfsoXSbUzdSImA4mcM
61
61
  stjames/workflows/spin_states.py,sha256=0degmE-frovgoXweshZyjfjqL7nkbaFoO9YoJhvQnaI,4748
62
62
  stjames/workflows/tautomer.py,sha256=7eYKziGPg8Km6lfowTzSkgJfJ4SHUPrAmnTf8Bi-SB0,1164
63
63
  stjames/workflows/workflow.py,sha256=OE05pt2ZOd8TzTOlBngXCVg9wv_553ZR60VNRPlq0f8,1953
64
- stjames-0.0.95.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
65
- stjames-0.0.95.dist-info/METADATA,sha256=q5rJgbtmQrLOVntdIyE6pAkA3LPaKAmLyCrqZ3FUCkI,1724
66
- stjames-0.0.95.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
67
- stjames-0.0.95.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
68
- stjames-0.0.95.dist-info/RECORD,,
64
+ stjames-0.0.96.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
65
+ stjames-0.0.96.dist-info/METADATA,sha256=kZzb-iwZIsgUHNbeGR9CyRD1zoBqwAntUFyIQ2LBJNI,1724
66
+ stjames-0.0.96.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
67
+ stjames-0.0.96.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
68
+ stjames-0.0.96.dist-info/RECORD,,