stjames 0.0.85__py3-none-any.whl → 0.0.87__py3-none-any.whl

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Files changed (6) hide show
  1. stjames/workflows/pose_analysis_md.py +1 -0
  2. {stjames-0.0.85.dist-info → stjames-0.0.87.dist-info}/METADATA +1 -1
  3. {stjames-0.0.85.dist-info → stjames-0.0.87.dist-info}/RECORD +6 -6
  4. {stjames-0.0.85.dist-info → stjames-0.0.87.dist-info}/WHEEL +0 -0
  5. {stjames-0.0.85.dist-info → stjames-0.0.87.dist-info}/licenses/LICENSE +0 -0
  6. {stjames-0.0.85.dist-info → stjames-0.0.87.dist-info}/top_level.txt +0 -0
stjames/workflows/pose_analysis_md.py CHANGED
@@ -94,6 +94,7 @@ class PoseAnalysisMolecularDynamicsWorkflow(MoleculeWorkflow):
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  water_buffer: Annotated[PositiveFloat, AfterValidator(round_float(3))] = 6.0
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  minimized_protein_uuid: UUID | None = None
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+ bonds: list[tuple[int, int]] = []
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  trajectories: list[BindingPoseTrajectory] = []
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  @model_validator(mode="after")
{stjames-0.0.85.dist-info → stjames-0.0.87.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: 0.0.85
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+ Version: 0.0.87
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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-0.0.85.dist-info → stjames-0.0.87.dist-info}/RECORD RENAMED
@@ -54,7 +54,7 @@ stjames/workflows/macropka.py,sha256=KRIyk4gsSYL3eqyzCDndStGLwjWSo60cgCAzvAoD1Nk
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  stjames/workflows/molecular_dynamics.py,sha256=kxugE73Ntzpj-xpJSoQ1EwGzXXdvi_NTyeP4913EVwE,3173
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  stjames/workflows/multistage_opt.py,sha256=P8rxMUhKXMmDi7Id95IOTEmM0xN1ErsKcDJfgY08vjc,16538
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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=LAn6IXcQIUCt9M54kDzwWkmoCH0r1H99_APFu55skQc,4619
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+ stjames/workflows/pose_analysis_md.py,sha256=hRObMVt4VlL3TMo9yb6SxcpVhjiuPX0tUyaQwbe7qxc,4657
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  stjames/workflows/protein_cofolding.py,sha256=_05DCzzKGZFtns9HARAMjcWxVrJU9DPb3VNVWSgwWR8,2173
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  stjames/workflows/redox_potential.py,sha256=7S18t9Y3eynSnA3lZbRlvLfdbgeBopdiigLzt1zxg5c,3871
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  stjames/workflows/scan.py,sha256=DXQBpa2t2PowAtOwmdgpxaSLq--fEShljzAGSb8Nf5U,2993
@@ -62,8 +62,8 @@ 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-0.0.85.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.85.dist-info/METADATA,sha256=NfOJ2u6ZnG8pX0AlUyLJHQXR9SuzaH8IqQERw0Yz5Sg,1724
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- stjames-0.0.85.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- stjames-0.0.85.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.85.dist-info/RECORD,,
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+ stjames-0.0.87.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.87.dist-info/METADATA,sha256=SovSL3LRuwiQBWTIHGaRsZJg84aNAG1LUz_2CRxM4FU,1724
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+ stjames-0.0.87.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ stjames-0.0.87.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.87.dist-info/RECORD,,