darabos commited on
Commit
505dbb9
·
1 Parent(s): 77be113

Fix capitalization in box names.

Browse files
examples/Cheminformatics/QSAR example.lynxkite.json CHANGED
@@ -327,7 +327,7 @@
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  },
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  "params": {},
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  "status": "planned",
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- "title": "plot qsar2"
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  },
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  "dragHandle": ".bg-primary",
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  "height": 283.0,
@@ -370,7 +370,7 @@
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  },
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  "params": {},
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  "status": "planned",
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- "title": "plot qsar"
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  },
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  "dragHandle": ".bg-primary",
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  "height": 228.0,
 
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  },
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  "params": {},
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  "status": "planned",
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+ "title": "Plot QSAR2"
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  },
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  "dragHandle": ".bg-primary",
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  "height": 283.0,
 
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  },
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  "params": {},
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  "status": "planned",
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+ "title": "Plot QSAR"
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  },
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  "dragHandle": ".bg-primary",
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  "height": 228.0,
examples/Cheminformatics/RCSB use case.lynxkite.json CHANGED
@@ -246,7 +246,7 @@
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  "value_label": "RMSD"
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  },
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  "status": "done",
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- "title": "plot matrix"
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  },
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  "dragHandle": ".bg-primary",
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  "height": 491.0,
@@ -323,7 +323,7 @@
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  "polymer_count": "1"
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  },
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  "status": "done",
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- "title": "pdb composite search"
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  },
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  "dragHandle": ".bg-primary",
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  "height": 397.0,
 
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  "value_label": "RMSD"
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  },
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  "status": "done",
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+ "title": "Plot matrix"
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  },
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  "dragHandle": ".bg-primary",
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  "height": 491.0,
 
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  "polymer_count": "1"
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  },
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  "status": "done",
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+ "title": "PDB composite search"
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  },
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  "dragHandle": ".bg-primary",
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  "height": 397.0,
examples/Cheminformatics/cheminfo_tools.py CHANGED
@@ -675,7 +675,7 @@ def build_qsar_model2(
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  return results_df
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- @op("LynxKite Graph Analytics", "plot qsar", view="matplotlib")
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  def plot_qsar(results_df: pd.DataFrame):
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  """
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  Plots actual vs. predicted values from a QSAR results DataFrame.
@@ -865,7 +865,7 @@ def plot_qsar(results_df: pd.DataFrame):
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  )
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- @op("LynxKite Graph Analytics", "plot qsar2", view="matplotlib")
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  def plot_qsar2(results_df: pd.DataFrame):
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  """
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  Plots actual vs. predicted values resembling the example image.
 
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  return results_df
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+ @op("LynxKite Graph Analytics", "Plot QSAR", view="matplotlib")
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  def plot_qsar(results_df: pd.DataFrame):
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  """
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  Plots actual vs. predicted values from a QSAR results DataFrame.
 
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  )
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+ @op("LynxKite Graph Analytics", "Plot QSAR2", view="matplotlib")
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  def plot_qsar2(results_df: pd.DataFrame):
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  """
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  Plots actual vs. predicted values resembling the example image.
examples/Cheminformatics/rcsb_api.py CHANGED
@@ -67,7 +67,7 @@ def calc_rmsd_matrix(structures, names):
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  return df
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- @op("LynxKite Graph Analytics", "pdb composite search")
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  def get_pdb_count(
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  *, ligand_id: str, experimental_method: str, max_resolution: float, polymer_count: int
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  ):
@@ -137,7 +137,7 @@ def get_pdb_count(
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  return pd.DataFrame({"pdb_id": pdb_ids, "description": title})
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- @op("LynxKite Graph Analytics", "PDB alignment rmsd")
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  def compute_pdb_rmsd(df: pd.DataFrame, *, pdb_id_col: str = "pdb_id") -> pd.DataFrame:
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  """
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  Accepts a DataFrame with a column of PDB IDs, downloads PDB files,
@@ -198,7 +198,7 @@ def compute_pdb_rmsd(df: pd.DataFrame, *, pdb_id_col: str = "pdb_id") -> pd.Data
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  return pd.DataFrame(rmsd_mat, index=ids, columns=ids)
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- @op("LynxKite Graph Analytics", "plot matrix", view="matplotlib")
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  def plot_heatmap_from_df(
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  df: pd.DataFrame, *, value_label: str = "Value", title: str = None
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  ) -> plt.Figure:
 
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  return df
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+ @op("LynxKite Graph Analytics", "PDB composite search")
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  def get_pdb_count(
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  *, ligand_id: str, experimental_method: str, max_resolution: float, polymer_count: int
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  ):
 
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  return pd.DataFrame({"pdb_id": pdb_ids, "description": title})
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+ @op("LynxKite Graph Analytics", "PDB alignment RMSD")
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  def compute_pdb_rmsd(df: pd.DataFrame, *, pdb_id_col: str = "pdb_id") -> pd.DataFrame:
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  """
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  Accepts a DataFrame with a column of PDB IDs, downloads PDB files,
 
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  return pd.DataFrame(rmsd_mat, index=ids, columns=ids)
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+ @op("LynxKite Graph Analytics", "Plot matrix", view="matplotlib")
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  def plot_heatmap_from_df(
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  df: pd.DataFrame, *, value_label: str = "Value", title: str = None
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  ) -> plt.Figure: