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src/ChemBalancerInterface.py

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+#!/usr/bin/env python
+# coding: utf-8
+
+# In[ ]:
+
+
+import streamlit as st
+import numpy as np
+from rdkit import Chem
+from rdkit.Chem import Draw, AllChem
+from collections import defaultdict
+import pulp
+from rxnmapper import RXNMapper
+from rxn_insight.reaction import Reaction
+from rxn_insight.utils import draw_chemical_reaction, curate_smirks, get_similarity, get_fp
+from IPython.display import SVG
+import time
+import requests
+import base64
+from io import BytesIO
+from chemicals import CAS_from_any, Tb, Tm, Tc, Hfs, Hfl, Hfg, S0s, S0l, S0g
+from ChemBalancerFunctions import *
+
+'''
+Creates default session states for potential user inputs which allows the application to remember the values in the event that user wishes to re
+'''
+
+if 'reactant_input' not in st.session_state:
+    st.session_state['reactant_input'] = ""
+if 'product_input' not in st.session_state:
+    st.session_state['product_input'] = ""
+if 'temp' not in st.session_state:
+    st.session_state['temp'] = ""
+if 'submitted' not in st.session_state:
+    st.session_state['submitted'] = False
+
+def prepare_reset():
+    '''
+    Prepares streamlit app for a reset by the user by setting the session state of 'reset' to True.
+    Acts as a trigger to inform the application that a reset has been requested.
+    Is called when the user clicks on 'Clear' button.
+    '''
+    st.session_state['reset'] = True
+
+def reset_form():
+    '''
+    Checks if the session state of 'reset' has been set to True and, if so, resets the session states of potential user inputs to their default values.
+    Is called automatically at the beginning of the script to ensure that inputs are clear before user interacts with them.
+    '''
+    if st.session_state.get('reset', False):
+        st.session_state['reactant_input'] = ""
+        st.session_state['product_input'] = ""
+        st.session_state['temp'] = ""
+        st.session_state['submitted'] = False
+        st.session_state['reset'] = False  # Important: reset the flag!
+
+'''
+Streamlit application is launched and titled 'Chemical Equation Balancer'.
+
+Labels and entry fields: 
+- A label asks the user to choose between the simple name or SMILES format when inputting their reactants/products.
+- Two entry fields are provided with labels indicating their use for the user to input their reactants and products in the desired format, using a comma to separate different compounds.
+- A label and entry field indicate for the user to enter the temperature at which the reaction is taking place in Kelvins.
+
+Submit button:
+A button titled 'Balance Equation' is provided for the user to launch the equation balancer. 
+Once clicked, the balance reaction is displayed in string format with the chemical formulas of the compounds and corresponding coefficients.
+The reaction is also displayed with the structures of the molecules but without the stoichiometric coefficients.
+The thermochemical data for the reaction is also displayed (enthalpy, entropy and Gibbs free energy).
+Using the Gibbs free energy, the spontaneity of the reaction is also given.
+
+Reset button:
+A button titled 'Clear' allows to user to reinitialise the application and input new reactants/products.
+'''
+
+reset_form()
+
+st.title('Chemical Equation Balancer')
+
+input_type = st.radio("Choose the type of input for reactants and products:",
+                      ['Names', 'SMILES'])
+
+if input_type == 'Names':
+    reactant_input = st.text_input("Enter reactant names (comma-separated):", value=st.session_state['reactant_input'], key='reactant_input')
+    product_input = st.text_input("Enter product names (comma-separated):", value=st.session_state['product_input'], key='product_input')
+    reactant_names = [name.strip() for name in reactant_input.split(',')]
+    product_names = [name.strip() for name in product_input.split(',')]
+    reactant_smiles = [get_smiles_from_name(name) for name in reactant_names]
+    product_smiles = [get_smiles_from_name(name) for name in product_names]
+else:
+    reactant_input = st.text_input("Enter reactant SMILES (comma-separated):", value=st.session_state['reactant_input'], key='reactant_input')
+    product_input = st.text_input("Enter product SMILES (comma-separated):", value=st.session_state['product_input'], key='product_input')
+    reactant_smiles = [name.strip() for name in reactant_input.split(',')]
+    product_smiles = [name.strip() for name in product_input.split(',')]
+
+temp = st.number_input("Enter the temperature at which the reaction is taking place (in Kelvin):")
+
+if st.button('Balance Equation'):
+    st.session_state['submitted'] = True
+    reactant_data, product_data = balance_chemical_equation(reactant_smiles, product_smiles)
+    reaction_display = display_reaction(reactant_data, product_data)
+    reaction_string = create_reaction_string(reactant_smiles, product_smiles)
+    if reaction_display and st.session_state['submitted']:
+        st.write("Balanced Chemical Reaction:", reaction_display)
+        display_svg(draw_chemical_reaction(reaction_string))
+
+    reactant_data_state = [(coeff, mol_formula, compound_state(mol_formula, temp)) for coeff, mol_formula in reactant_data]
+    product_data_state = [(coeff, mol_formula, compound_state(mol_formula, temp)) for coeff, mol_formula in product_data]
+    H_r = 0
+    H_p = 0
+    for coeff, reactant, state in reactant_data_state:
+        H_r += enthalpy(coeff, reactant, state)
+    for coeff, product, state in product_data_state:
+        H_p += enthalpy(coeff, product, state)
+    H = H_p - H_r
+    st.write("Standard change in enthalpy:", H, "J/mol")
+    S_r = 0
+    S_p = 0
+    for coeff, reactant, state in reactant_data_state:
+        S_r += entropy(coeff, reactant, state)
+    for coeff, product, state in product_data_state:
+        S_p += entropy(coeff, product, state)
+    S = S_p - S_r
+    st.write("Standard change in entropy:", S, "J/mol*K")
+    G = H - temp * S
+    st.write("Standard change in Gibbs free energy:", G, "J/mol")
+    if G < 0:
+        st.write("The reaction is spontaneous at this temperature.")
+    elif G >= 0:
+        st.write("The reaction is not spontaneous at this temperature.")
+
+'''
+
+'''
+
+if st.button("Clear", on_click=prepare_reset):
+    st.experimental_rerun()
+