initial code

app.py

@@ -0,0 +1,102 @@
+import streamlit as st
+import pandas as pd
+import io
+
+st.set_page_config(page_title="Spectra Tool Demo", layout="wide")
+
+st.title("Spectra Visualization Tool")
+
+st.markdown("Provide inputs below or load one of the example datasets.")
+
+# ------------------------
+# Example presets
+# ------------------------
+examples = {
+    "Example 1": {
+        "spectra": """mz,intensity
+100,10
+150,50
+200,80
+250,40
+300,20
+""",
+        "smiles": "CCO",   # ethanol
+        "formula": "C2H6O",
+        "adduct": "[M+H]+",
+    },
+    "Example 2": {
+        "spectra": """mz,intensity
+120,15
+180,60
+240,30
+300,70
+360,25
+""",
+        "smiles": "C6H6",  # benzene
+        "formula": "C6H6",
+        "adduct": "[M+Na]+",
+    },
+}
+
+# ------------------------
+# Session state defaults
+# ------------------------
+if "spectra" not in st.session_state:
+    st.session_state.spectra = ""
+if "smiles" not in st.session_state:
+    st.session_state.smiles = ""
+if "formula" not in st.session_state:
+    st.session_state.formula = ""
+if "adduct" not in st.session_state:
+    st.session_state.adduct = ""
+
+# ------------------------
+# Example loader buttons
+# ------------------------
+cols = st.columns(len(examples))
+for i, (ex_name, ex_data) in enumerate(examples.items()):
+    if cols[i].button(f"Load {ex_name}"):
+        st.session_state.spectra = ex_data["spectra"]
+        st.session_state.smiles = ex_data["smiles"]
+        st.session_state.formula = ex_data["formula"]
+        st.session_state.adduct = ex_data["adduct"]
+
+# ------------------------
+# Inputs
+# ------------------------
+st.subheader("Spectra (two-column CSV: mz, intensity)")
+spectra_text = st.text_area(
+    "Paste spectra data here:",
+    value=st.session_state.spectra,
+    height=150,
+    placeholder="mz,intensity\n100,10\n150,50\n..."
+)
+
+st.subheader("SMILES")
+smiles_input = st.text_input("Enter SMILES string:", value=st.session_state.smiles)
+
+st.subheader("Formula")
+formula_input = st.text_input("Enter molecular formula:", value=st.session_state.formula)
+
+st.subheader("Adduct")
+adduct_input = st.text_input("Enter adduct:", value=st.session_state.adduct)
+
+# ------------------------
+# Run button
+# ------------------------
+if st.button("Run"):
+    st.subheader("Results")
+
+    # Try parsing spectra
+    try:
+        spectra_df = pd.read_csv(io.StringIO(spectra_text))
+        st.write("Spectra Preview:")
+        st.dataframe(spectra_df.head())
+    except Exception as e:
+        st.error(f"Could not parse spectra: {e}")
+
+    st.write("**SMILES:**", smiles_input)
+    st.write("**Formula:**", formula_input)
+    st.write("**Adduct:**", adduct_input)
+
+    st.info("🔬 Interactive visualization will be displayed here.")

requirements.txt

@@ -0,0 +1,2 @@
+pandas
+matplotlib