add: inci search, multiple cas selection, added DAP, check if link exists before download
This commit is contained in:
adish-rmr
parent
28d7028095
commit
1e5b9adeac
4 changed files with 158 additions and 17 deletions
24
app.py
24
app.py
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@ -1,6 +1,6 @@
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import streamlit as st
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from functions_ui import search_cas_number
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from functions_ui import search_cas_inci
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# Configure page
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st.set_page_config(
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@ -48,11 +48,16 @@ def home():
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# Inizializza session_state per il CAS number se non esiste
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if 'selected_cas' not in st.session_state:
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st.session_state.selected_cas = None
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input = st.text_input("Enter CAS Number:", "")
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# choose between cas or inci
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type = st.radio("Search by:", ("CAS Number", "INCI Name"), index=0, key="search_mode")
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input = st.text_input("Enter input:", "")
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if input:
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st.caption(f"Ricerca per {input}: trovati i seguenti ingredienti.")
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results = search_cas_number(input)
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if type == "CAS Number":
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results = search_cas_inci(input, type='cas')
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else:
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results = search_cas_inci(input, type='inci')
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if results:
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# Crea le stringhe per la selectbox: "CAS - INCI"
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@ -64,14 +69,20 @@ def home():
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# Salva solo il CAS selezionato nel session_state (estrae la parte prima del " - ")
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if selected_display and selected_display != "":
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selected_cas = selected_display.split(" - ")[0]
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if ";" in selected_cas:
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selected_cas = st.selectbox(options=selected_cas.split(";"), label="Multiple CAS found, please select one:")
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elif "/" in selected_cas:
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selected_cas = st.selectbox(options=selected_cas.split("/"), label="Multiple CAS found, please select one:")
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st.session_state.selected_cas = selected_cas
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st.success(f"CAS Number selezionato: {selected_cas}")
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else:
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# Nessun risultato trovato: permetti di usare l'input manuale
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st.warning("Nessun risultato trovato nel database.")
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if st.button("Usa questo CAS Number"):
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if st.button("Usa questo CAS Number") and type == "CAS Number":
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st.session_state.selected_cas = input
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st.success(f"CAS Number salvato: {input}")
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else:
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st.info("INCI non trovato, scegli per CAS o modifica l'input.")
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# Mostra il CAS attualmente selezionato
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if st.session_state.selected_cas:
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@ -81,13 +92,14 @@ def home():
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home_page = st.Page(home, title="Home", icon="🏠", default=True)
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echa_page = st.Page("pages/echa.py", title="ECHA Database", icon="🧪")
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cosing_page = st.Page("pages/cosing.py", title="CosIng", icon="💄")
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dap_page = st.Page("pages/dap.py", title="DAP", icon="🧬")
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#pubchem_page = st.Page("pages/pubchem.py", title="PubChem", icon="🧬")
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#cir_page = st.Page("pages/cir.py", title="CIR", icon="📊")
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pg = st.navigation({
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"Ricerca": [home_page],
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"Database": [echa_page, cosing_page]
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"Database": [echa_page, cosing_page, dap_page]
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})
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pg.run()
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20
functions.py
20
functions.py
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@ -29,14 +29,20 @@ def cosing_request(cas_num: str) -> Dict[str, Any]:
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def generate_pdf_download(cas, origin, link):
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url = 'https://api.cosmoguard.it/api/v1/common/generate-pdf'
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name = f'{cas}_{origin}'
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response = requests.post(
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url,
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json = {
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'link': link,
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'name': name
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if link is not None:
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response = requests.post(
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url,
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json = {
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'link': link,
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'name': name
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}
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)
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data = response.json()
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else:
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data = {
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'success': False,
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'error': 'No dossier exists for this origin.'
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}
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)
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data = response.json()
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if data['success'] == True:
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url = f'https://api.cosmoguard.it/api/v1/common/download-pdf/{name}'
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response = requests.get(url)
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@ -14,11 +14,13 @@ def open_csv_file(file_path):
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con.execute(query)
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return con
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def search_cas_number(cas_number, type = 'cas'):
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def search_cas_inci(input, type = 'cas'):
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"""Cerca un numero CAS nei dati forniti e restituisce CAS e INCI."""
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con = open_csv_file('data.csv')
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query = f"SELECT * FROM index WHERE casNo LIKE '%{cas_number}%'"
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if type == 'cas':
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query = f"SELECT * FROM index WHERE casNo LIKE '%{input}%'"
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else:
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query = f"SELECT * FROM index WHERE inciName ILIKE '%{input}%'"
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results = con.execute(query).fetchdf()
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# Restituisce una lista di tuple (casNo, inciName)
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@ -45,5 +47,5 @@ def download_pdf(casNo, origin, link):
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)
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if __name__ == "__main__":
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data = search_cas_number('102242-62-6')
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data = search_cas_inci('102242-62-6')
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print(data)
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121
pages/dap.py
Normal file
121
pages/dap.py
Normal file
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@ -0,0 +1,121 @@
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import streamlit as st
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import requests
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import json
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st.title("PubChem Data Viewer")
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if st.session_state.get('selected_cas', None) is None:
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st.warning("Nessun CAS Number selezionato. Torna alla pagina principale per effettuare una ricerca.")
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st.stop()
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else:
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cas_number = st.session_state.selected_cas
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# Make API request
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with st.spinner("Fetching data from PubChem..."):
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try:
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response = requests.post(
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"https://api.cosmoguard.it/api/v1/common/pubchem",
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json={"cas": cas_number}
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)
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response.raise_for_status()
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result = response.json()
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except requests.exceptions.RequestException as e:
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st.error(f"Error fetching data: {e}")
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st.stop()
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# Check if request was successful
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if not result.get("success", False):
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st.error(f"API Error: {result.get('error', 'Unknown error')}")
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st.stop()
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data = result.get("data", {})
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# Display substance header
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st.subheader(f"{data.get('first_pubchem_name', 'Unknown').title()}")
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# Basic info container
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with st.container(border=True):
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col1, col2, col3 = st.columns(3)
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with col1:
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st.caption("CAS Number")
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st.write(data.get("CAS", "—"))
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with col2:
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st.caption("PubChem CID")
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st.write(data.get("CID", "—"))
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with col3:
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if data.get("pubchem_link"):
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st.link_button("View on PubChem", data.get("pubchem_link"))
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st.divider()
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# Physical/Chemical Properties
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st.subheader("Physical & Chemical Properties")
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with st.container(border=True):
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prop_col1, prop_col2, prop_col3, prop_col4 = st.columns(4)
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with prop_col1:
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st.metric("Molecular Weight", f"{data.get('MolecularWeight', '—')} g/mol" if data.get('MolecularWeight') else "—")
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with prop_col2:
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st.metric("XLogP", data.get('XLogP', '—'))
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with prop_col3:
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st.metric("Exact Mass", data.get('ExactMass', '—'))
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with prop_col4:
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st.metric("TPSA", f"{data.get('TPSA', '—')} Ų" if data.get('TPSA') else "—")
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st.divider()
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# Melting Point
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melting_points = data.get("Melting Point", [])
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if melting_points:
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st.subheader("Melting Point")
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with st.expander(f"View {len(melting_points)} reference(s)", expanded=True):
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for idx, mp in enumerate(melting_points):
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with st.container(border=True):
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st.markdown(f"**Reference {idx + 1}**")
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if mp.get("Value"):
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st.info(mp.get("Value"))
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if mp.get("Reference"):
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st.caption(f"📚 {mp.get('Reference')}")
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if mp.get("Description"):
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st.caption(f"ℹ️ {mp.get('Description')}")
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if mp.get("ReferenceNumber"):
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st.caption(f"Ref #: {mp.get('ReferenceNumber')}")
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# Dissociation Constants
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dissociation_constants = data.get("Dissociation Constants", [])
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if dissociation_constants:
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st.divider()
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st.subheader("Dissociation Constants (pKa)")
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with st.expander(f"View {len(dissociation_constants)} reference(s)", expanded=True):
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for idx, dc in enumerate(dissociation_constants):
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with st.container(border=True):
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st.markdown(f"**Reference {idx + 1}**")
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if dc.get("Value"):
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# Check if it's a dictionary or string
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value = dc.get("Value")
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if isinstance(value, dict):
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st.code(json.dumps(value, indent=2))
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else:
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st.info(value)
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if dc.get("Reference"):
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st.caption(f"📚 {dc.get('Reference')}")
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if dc.get("ReferenceNumber"):
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st.caption(f"Ref #: {dc.get('ReferenceNumber')}")
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# Raw JSON viewer
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st.divider()
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with st.expander("View Raw JSON Response"):
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st.json(result)
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