stjames 0.0.106__py3-none-any.whl → 0.0.108__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/pka.py +7 -7
  2. {stjames-0.0.106.dist-info → stjames-0.0.108.dist-info}/METADATA +1 -1
  3. {stjames-0.0.106.dist-info → stjames-0.0.108.dist-info}/RECORD +6 -6
  4. {stjames-0.0.106.dist-info → stjames-0.0.108.dist-info}/WHEEL +0 -0
  5. {stjames-0.0.106.dist-info → stjames-0.0.108.dist-info}/licenses/LICENSE +0 -0
  6. {stjames-0.0.106.dist-info → stjames-0.0.108.dist-info}/top_level.txt +0 -0
stjames/workflows/pka.py CHANGED
@@ -1,6 +1,6 @@
1
1
  """pKa workflow."""
2
2
 
3
- from typing import Annotated, Optional, Self
3
+ from typing import Annotated, Self
4
4
 
5
5
  from pydantic import AfterValidator, model_validator
6
6
 
@@ -33,17 +33,17 @@ class pKaMicrostate(Base):
33
33
  :param atom_index: index of the atom
34
34
  :param smiles: SMILES of the microstate
35
35
  :param structures: DBCalculation for the microstate
36
- :param deltaG: relative free energy
37
- :param pka: pKa
38
- :uncertainty: uncertainty
36
+ :param deltaG: relative free energy (where applicable)
37
+ :param pka: pKa value associated with this microstate
38
+ :uncertainty: uncertainty in the pKa prediction
39
39
  """
40
40
 
41
41
  atom_index: int
42
- smiles: Optional[str]
42
+ smiles: str | None = None
43
43
  structures: list[DBCalculation] = []
44
- deltaG: Annotated[Optional[float], AfterValidator(round_optional_float(3))] = None
44
+ deltaG: Annotated[float | None, AfterValidator(round_optional_float(3))] = None
45
45
  pka: Annotated[float, AfterValidator(round_float(3))]
46
- uncertainty: Annotated[Optional[float], AfterValidator(round_optional_float(3))] = None
46
+ uncertainty: Annotated[float | None, AfterValidator(round_optional_float(3))] = None
47
47
 
48
48
 
49
49
  class pKaWorkflow(SMILESWorkflow, MoleculeWorkflow):
{stjames-0.0.106.dist-info → stjames-0.0.108.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: stjames
3
- Version: 0.0.106
3
+ Version: 0.0.108
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-0.0.106.dist-info → stjames-0.0.108.dist-info}/RECORD RENAMED
@@ -55,7 +55,7 @@ stjames/workflows/macropka.py,sha256=Krj0xXuB-u57Kqlf4bbRiHDUWCpliFr6YPiYqPmYaWk
55
55
  stjames/workflows/molecular_dynamics.py,sha256=HqWNxxPSAphfI0DdbTERFkq8UeBjEvhnA_ETv0xw_RY,3522
56
56
  stjames/workflows/multistage_opt.py,sha256=UN-4WLsT2WEjO5KqDPrcCkb708Co-ZScHx3g2bto768,16597
57
57
  stjames/workflows/nmr.py,sha256=1QEF4SB6dWIr-jzLEZ7V972UnRUOTufOJSHwIGyV3dM,2681
58
- stjames/workflows/pka.py,sha256=t2a2eozMpGgtslk_tVo38-9ZT4Lf-7-q6XUOgeKpvQA,4390
58
+ stjames/workflows/pka.py,sha256=lchAaQIIqpekabODGkiFAbIR4y_-cLur00eTFQBZeZ8,4457
59
59
  stjames/workflows/pose_analysis_md.py,sha256=ES0XlzaLpTjhLrNvcB0zFZa1b1ZHXekN72EbLsx0Skw,4723
60
60
  stjames/workflows/protein_cofolding.py,sha256=mRdQoBWGYBqT8eEGfQ8yFLAcLJToYT_kIfvOQD68QVc,4039
61
61
  stjames/workflows/redox_potential.py,sha256=7S18t9Y3eynSnA3lZbRlvLfdbgeBopdiigLzt1zxg5c,3871
@@ -65,8 +65,8 @@ stjames/workflows/spin_states.py,sha256=0degmE-frovgoXweshZyjfjqL7nkbaFoO9YoJhvQ
65
65
  stjames/workflows/strain.py,sha256=paYxDDQTB1eYP_c2kLVz1-QX7Vpw0LLb3ujnFin_SOM,1834
66
66
  stjames/workflows/tautomer.py,sha256=7eYKziGPg8Km6lfowTzSkgJfJ4SHUPrAmnTf8Bi-SB0,1164
67
67
  stjames/workflows/workflow.py,sha256=OE05pt2ZOd8TzTOlBngXCVg9wv_553ZR60VNRPlq0f8,1953
68
- stjames-0.0.106.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
69
- stjames-0.0.106.dist-info/METADATA,sha256=7Qyi3dJCiwrW2dN_xEK8X7uozRtTPU4s27jkLNs3DSs,1725
70
- stjames-0.0.106.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
71
- stjames-0.0.106.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
72
- stjames-0.0.106.dist-info/RECORD,,
68
+ stjames-0.0.108.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
69
+ stjames-0.0.108.dist-info/METADATA,sha256=2El3nqGMGXf2ZFnMF2t4VSF0tUTfbk_j1T8pauwpS88,1725
70
+ stjames-0.0.108.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
71
+ stjames-0.0.108.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
72
+ stjames-0.0.108.dist-info/RECORD,,