Spaces:
Running on Zero
Running on Zero
File size: 2,619 Bytes
3beba17 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 | """Structure viewers and display formatting for the Gradio UI."""
import re
import gradio as gr
import pandas as pd
from file_utils import _df_to_csv
def _format_display_number(value) -> str:
if pd.isna(value):
return ""
return f"{float(value):.2f}".rstrip("0").rstrip(".")
def _file_output(value: str | None) -> dict:
return gr.update(value=value, visible=bool(value))
def _csv_download_output(df: pd.DataFrame | None) -> dict:
return _file_output(_df_to_csv(df))
def _format_results_display(df: pd.DataFrame):
numeric_columns = [col for col in df.columns[-4:] if pd.api.types.is_numeric_dtype(df[col])]
if not numeric_columns:
return df
return df.style.format({col: _format_display_number for col in numeric_columns})
def _get_best_sc_sample(df: pd.DataFrame) -> str | None:
if df.empty or "Sample" not in df.columns:
return None
if "tmalign_score" in df.columns and df["tmalign_score"].notna().any():
return str(df.loc[df["tmalign_score"].idxmax(), "Sample"])
return str(df.iloc[0]["Sample"])
def _render_af2_viewer(sample_name: str | None, af2_pdb_data: dict[str, str], color_mode: str = "plddt") -> str:
if not sample_name or not af2_pdb_data or sample_name not in af2_pdb_data:
return ""
import molview as mv
v = mv.view(width=840, height=500)
v.addModel(af2_pdb_data[sample_name], name=f"AF2: {sample_name}")
v.setColorMode(color_mode)
v.setBackgroundColor("#000000")
return v._repr_html_()
def _render_reference_viewer(sample_name: str | None, input_pdb_data: dict[str, str], color_mode: str = "chain") -> str:
if not sample_name or not input_pdb_data:
return ""
input_key = re.sub(r"_sample\d+$", "", sample_name)
if input_key not in input_pdb_data:
return ""
import molview as mv
v = mv.view(width=840, height=500)
v.addModel(input_pdb_data[input_key], name=f"Reference: {input_key}")
v.setColorMode(color_mode)
v.setBackgroundColor("#000000")
return v._repr_html_()
def _update_viewers(
best_sample: str,
af2_pdb_data: dict[str, str],
input_pdb_data: dict[str, str],
show_overlay: bool,
color_mode: str = "plddt",
ref_color_mode: str = "chain",
):
af2_html = _render_af2_viewer(best_sample, af2_pdb_data, color_mode)
if show_overlay:
ref_html = _render_reference_viewer(best_sample, input_pdb_data, ref_color_mode)
return af2_html, gr.update(value=ref_html, visible=True), gr.update(visible=True)
return af2_html, gr.update(value="", visible=False), gr.update(visible=False)
|