stjames 0.0.79__py3-none-any.whl → 0.0.80__py3-none-any.whl

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Files changed (6) hide show
  1. stjames/workflows/protein_cofolding.py +2 -0
  2. {stjames-0.0.79.dist-info → stjames-0.0.80.dist-info}/METADATA +1 -1
  3. {stjames-0.0.79.dist-info → stjames-0.0.80.dist-info}/RECORD +6 -6
  4. {stjames-0.0.79.dist-info → stjames-0.0.80.dist-info}/WHEEL +0 -0
  5. {stjames-0.0.79.dist-info → stjames-0.0.80.dist-info}/licenses/LICENSE +0 -0
  6. {stjames-0.0.79.dist-info → stjames-0.0.80.dist-info}/top_level.txt +0 -0
stjames/workflows/protein_cofolding.py CHANGED
@@ -19,6 +19,7 @@ class CofoldingScores(BaseModel):
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  confidence_score: float
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  ptm: float # predicted template modeling score
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  iptm: float # interface predicted template modeling score
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+ avg_lddt: float
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  class AffinityScore(BaseModel):
@@ -51,3 +52,4 @@ class ProteinCofoldingWorkflow(FASTAWorkflow):
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  scores: CofoldingScores | None = None
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  model: CofoldingModel = CofoldingModel.BOLTZ_2
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  affinity_score: AffinityScore | None = None
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+ lddt: list[float] | None = None
{stjames-0.0.79.dist-info → stjames-0.0.80.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: 0.0.79
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+ Version: 0.0.80
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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-0.0.79.dist-info → stjames-0.0.80.dist-info}/RECORD RENAMED
@@ -54,15 +54,15 @@ 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/protein_cofolding.py,sha256=d6S-YdnR_Qq_K2FidarrxRit6Gd1szZFJS_fFhSgDa4,1487
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+ stjames/workflows/protein_cofolding.py,sha256=X10BmQq7X4izZ2QRrHBctaBkf1scaCVudHvXSvw7-ek,1543
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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=kGfVyPPGDLRpf2j6dSY7woCkfsoXSbUzdSImA4mcMpw,1898
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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-0.0.79.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.79.dist-info/METADATA,sha256=_MlYA1jVA3VRnLn1C_U-aUutcD3MLTn2QxefJdyHsCc,1724
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- stjames-0.0.79.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- stjames-0.0.79.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.79.dist-info/RECORD,,
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+ stjames-0.0.80.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.80.dist-info/METADATA,sha256=iWVRar-U2J1-76955YnKbwDSSMZUnkwg_3HwnYVP2e0,1724
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+ stjames-0.0.80.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ stjames-0.0.80.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.80.dist-info/RECORD,,