Spaces:
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Fix capitalization in box names.
Browse files
examples/Cheminformatics/QSAR example.lynxkite.json
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@@ -327,7 +327,7 @@
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},
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"params": {},
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"status": "planned",
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-
"title": "
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},
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"dragHandle": ".bg-primary",
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"height": 283.0,
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@@ -370,7 +370,7 @@
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},
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"params": {},
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"status": "planned",
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"title": "
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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,
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examples/Cheminformatics/RCSB use case.lynxkite.json
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@@ -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": "
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},
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"dragHandle": ".bg-primary",
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"height": 491.0,
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@@ -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": "
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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,
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examples/Cheminformatics/cheminfo_tools.py
CHANGED
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@@ -675,7 +675,7 @@ def build_qsar_model2(
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return results_df
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@op("LynxKite Graph Analytics", "
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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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@@ -865,7 +865,7 @@ def plot_qsar(results_df: pd.DataFrame):
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)
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@op("LynxKite Graph Analytics", "
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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.
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examples/Cheminformatics/rcsb_api.py
CHANGED
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@@ -67,7 +67,7 @@ def calc_rmsd_matrix(structures, names):
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return df
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@op("LynxKite Graph Analytics", "
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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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@@ -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
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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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@@ -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", "
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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:
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