stjames 0.0.71__py3-none-any.whl → 0.0.72__py3-none-any.whl

stjames/workflows/protein_cofolding.py

@@ -8,8 +8,8 @@ from .workflow import FASTAWorkflow
 
 class CofoldingScores(BaseModel):
     confidence_score: float
-    ptm: float  # predicted template modelling score
-    iptm: float  # interface predicted template modelling score
+    ptm: float  # predicted template modeling score
+    iptm: float  # interface predicted template modeling score
 
 
 class ProteinCofoldingWorkflow(FASTAWorkflow):
@@ -17,7 +17,8 @@ class ProteinCofoldingWorkflow(FASTAWorkflow):
     A workflow for predicting structures. Especially protein structures.
 
     Inherited:
-    :param initial_fasta: fasta string of interest
+    :param initial_protein_sequences: protein sequences of interest
+    :param initial_smiles_list: SMILES strings of interest
 
     New:
     :param use_msa_server: whether to use the MSA server

stjames/workflows/workflow.py

@@ -24,15 +24,17 @@ class Workflow(Base):
 
 class FASTAWorkflow(Workflow):
     """
-    Base class for Workflows that operate on a fasta string.
+    Base class for Workflows that operate on protein sequences and SMILES.
 
-    :param initial_fasta: fasta string of interest
+    :param initial_protein_sequences: protein sequences of interest
+    :param initial_smiles_list: SMILES strings of interest
     """
 
-    initial_fasta: str
+    initial_protein_sequences: list[str]
+    initial_smiles_list: list[str] | None = None
 
     def __repr__(self) -> str:
-        return f"<{type(self).__name__} {self.initial_fasta}>"
+        return f"<{type(self).__name__} {self.initial_protein_sequences} {self.initial_smiles_list}>"
 
 
 class SMILESWorkflow(Workflow):

{stjames-0.0.71.dist-info → stjames-0.0.72.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: stjames
-Version: 0.0.71
+Version: 0.0.72
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames

{stjames-0.0.71.dist-info → stjames-0.0.72.dist-info}/RECORD

@@ -54,15 +54,15 @@ stjames/workflows/macropka.py,sha256=jFdo0log2ZDeqXYcLpGHq3L9zEUJLBgVQhzrwtKCM44
 stjames/workflows/molecular_dynamics.py,sha256=kxugE73Ntzpj-xpJSoQ1EwGzXXdvi_NTyeP4913EVwE,3173
 stjames/workflows/multistage_opt.py,sha256=pPLAZDztHd37q8cxCUkdq8EzOFyrTzZJHNfDV5auiHs,13638
 stjames/workflows/pka.py,sha256=j3vBh2YM3nJzJ1XJKPsmYahRCeaU9n3P-G-u9_moaFw,2065
-stjames/workflows/protein_cofolding.py,sha256=woDdmyMYVhrmOyB55mxIP56Rpw6iElDoS5YiX5oyixY,883
+stjames/workflows/protein_cofolding.py,sha256=GPryfSu9C1uqZPnXMg6G_TCaV02YlBvyOta76UQrCPE,957
 stjames/workflows/redox_potential.py,sha256=7S18t9Y3eynSnA3lZbRlvLfdbgeBopdiigLzt1zxg5c,3871
 stjames/workflows/scan.py,sha256=DXQBpa2t2PowAtOwmdgpxaSLq--fEShljzAGSb8Nf5U,2993
 stjames/workflows/solubility.py,sha256=kGfVyPPGDLRpf2j6dSY7woCkfsoXSbUzdSImA4mcMpw,1898
 stjames/workflows/spin_states.py,sha256=0degmE-frovgoXweshZyjfjqL7nkbaFoO9YoJhvQnaI,4748
 stjames/workflows/tautomer.py,sha256=7eYKziGPg8Km6lfowTzSkgJfJ4SHUPrAmnTf8Bi-SB0,1164
-stjames/workflows/workflow.py,sha256=dmJbjI3Ng95zHEZd1Qkhhk5Eb1aF4W36Oy_GwZPJdBk,1704
-stjames-0.0.71.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
-stjames-0.0.71.dist-info/METADATA,sha256=jFy2RQUS3wHe4vRo0w-OZskC6Yk3ctdMAhYhDrNPE-Q,1694
-stjames-0.0.71.dist-info/WHEEL,sha256=CmyFI0kx5cdEMTLiONQRbGQwjIoR1aIYB7eCAQ4KPJ0,91
-stjames-0.0.71.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
-stjames-0.0.71.dist-info/RECORD,,
+stjames/workflows/workflow.py,sha256=NA4H9W_47UQWnrsdB5UXFODMaZWrmULYqW1pud5ErO4,1900
+stjames-0.0.72.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
+stjames-0.0.72.dist-info/METADATA,sha256=1nYg2PIeHN5lZzjw-QGtX6cbaqv5r1YA7Eatd6aPGYU,1694
+stjames-0.0.72.dist-info/WHEEL,sha256=CmyFI0kx5cdEMTLiONQRbGQwjIoR1aIYB7eCAQ4KPJ0,91
+stjames-0.0.72.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
+stjames-0.0.72.dist-info/RECORD,,