Adding initial files

SessionState.py

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+"""Hack to add per-session state to Streamlit.
+
+Usage
+-----
+
+>>> import SessionState
+>>>
+>>> session_state = SessionState.get(user_name='', favorite_color='black')
+>>> session_state.user_name
+''
+>>> session_state.user_name = 'Mary'
+>>> session_state.favorite_color
+'black'
+
+Since you set user_name above, next time your script runs this will be the
+result:
+>>> session_state = get(user_name='', favorite_color='black')
+>>> session_state.user_name
+'Mary'
+
+"""
+try:
+    import streamlit.ReportThread as ReportThread
+    from streamlit.server.Server import Server
+except Exception:
+    # Streamlit >= 0.65.0
+    import streamlit.report_thread as ReportThread
+    from streamlit.server.server import Server
+
+
+class SessionState(object):
+    def __init__(self, **kwargs):
+        """A new SessionState object.
+
+        Parameters
+        ----------
+        **kwargs : any
+            Default values for the session state.
+
+        Example
+        -------
+        >>> session_state = SessionState(user_name='', favorite_color='black')
+        >>> session_state.user_name = 'Mary'
+        ''
+        >>> session_state.favorite_color
+        'black'
+
+        """
+        for key, val in kwargs.items():
+            setattr(self, key, val)
+
+
+def get(**kwargs):
+    """Gets a SessionState object for the current session.
+
+    Creates a new object if necessary.
+
+    Parameters
+    ----------
+    **kwargs : any
+        Default values you want to add to the session state, if we're creating a
+        new one.
+
+    Example
+    -------
+    >>> session_state = get(user_name='', favorite_color='black')
+    >>> session_state.user_name
+    ''
+    >>> session_state.user_name = 'Mary'
+    >>> session_state.favorite_color
+    'black'
+
+    Since you set user_name above, next time your script runs this will be the
+    result:
+    >>> session_state = get(user_name='', favorite_color='black')
+    >>> session_state.user_name
+    'Mary'
+
+    """
+    # Hack to get the session object from Streamlit.
+
+    ctx = ReportThread.get_report_ctx()
+
+    this_session = None
+
+    current_server = Server.get_current()
+    if hasattr(current_server, '_session_infos'):
+        # Streamlit < 0.56
+        session_infos = Server.get_current()._session_infos.values()
+    else:
+        session_infos = Server.get_current()._session_info_by_id.values()
+
+    for session_info in session_infos:
+        s = session_info.session
+        if (
+            # Streamlit < 0.54.0
+            (hasattr(s, '_main_dg') and s._main_dg == ctx.main_dg)
+            or
+            # Streamlit >= 0.54.0
+            (not hasattr(s, '_main_dg') and s.enqueue == ctx.enqueue)
+            or
+            # Streamlit >= 0.65.2
+            (not hasattr(s, '_main_dg') and s._uploaded_file_mgr == ctx.uploaded_file_mgr)
+        ):
+            this_session = s
+
+    if this_session is None:
+        raise RuntimeError(
+            "Oh noes. Couldn't get your Streamlit Session object. "
+            'Are you doing something fancy with threads?')
+
+    # Got the session object! Now let's attach some state into it.
+
+    if not hasattr(this_session, '_custom_session_state'):
+        this_session._custom_session_state = SessionState(**kwargs)
+
+    return this_session._custom_session_state

smiles.py

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+import streamlit as st
+import streamlit.components.v1 as components
+import py3Dmol
+import SessionState
+from rdkit import Chem
+from rdkit.Chem import Draw
+from rdkit.Chem import AllChem
+import hydralit_components as hc
+import hydralit as hy
+
+# @st.cache(allow_output_mutation=True)
+# def smile_models():
+#     return {}
+
+# @st.cache(allow_output_mutation=True, hash_funcs={set: lambda _: None})
+# def smile_strings():
+#     return []
+
+app = hy.HydraApp(title='Simple Multi-Page App')
+
+# st.set_page_config(layout='wide',initial_sidebar_state='collapsed',)
+
+menu_data = [
+    {'icon': "far fa-copy", 'label':"Left End"},
+    {'id':'Copy','icon':"🐙",'label':"Copy"},
+    {'icon': "fa-solid fa-radar",'label':"Dropdown1", 'submenu':[{'id':' subid11','icon': "fa fa-paperclip", 'label':"Sub-item 1"},{'id':'subid12','icon': "💀", 'label':"Sub-item 2"},{'id':'subid13','icon': "fa fa-database", 'label':"Sub-item 3"}]},
+]
+
+over_theme = {'txc_inactive': '#FFFFFF'}
+menu_id = hc.nav_bar(
+    menu_definition=menu_data,
+    override_theme=over_theme,
+    home_name='Home',
+    login_name='Logout',
+    hide_streamlit_markers=False, #will show the st hamburger as well as the navbar now!
+    sticky_nav=True, #at the top or not
+    sticky_mode='pinned', #jumpy or not-jumpy, but sticky or pinned
+)
+
+@app.addapp()
+def my_home():
+
+    st.title('SMILES  + RDKit + Py3DMOL :smiley:')
+
+    ss = SessionState.get(smile_models={}, smile_strings=[])
+
+    def get_pymol_style(style):
+        return style
+
+    pymol_style = st.selectbox('Select 3D Style', ('stick','line','sphere'))
+
+    def create_models(smi, style=get_pymol_style(pymol_style)):
+        mol = Chem.MolFromSmiles(smi)
+        mol = Chem.AddHs(mol)
+        AllChem.EmbedMolecule(mol)
+        AllChem.MMFFOptimizeMolecule(mol, maxIters=200)
+        mblock = Chem.MolToMolBlock(mol)
+        view = py3Dmol.view(width=450, height=450)
+        view.addModel(mblock, 'mol')
+        view.setStyle({style:{}})
+        view.zoomTo()
+        view.show()
+        view.render()
+        t = view.js()
+        f = open('viz.html', 'w')
+        f.write(t.startjs)
+        f.write(t.endjs)
+        f.close()
+
+    def add_smiles(input_smiles):
+        """Take the smile the user input and add it to the list of smile strings
+        along with their 2d and 3d structure.
+
+        Args:
+            input_smiles (str): The string input of a smile provided by the user
+        """
+        m = Chem.MolFromSmiles(input_smiles)
+        create_models(input_smiles)
+        HtmlFile = open("viz.html", 'r', encoding='utf-8')
+        source_code = HtmlFile.read()
+
+        if input_smiles not in ss.smile_strings:
+            ss.smile_strings.append(input_smiles)
+            ss.smile_models[input_smiles] = (m, source_code)
+
+    def display_smiles(first_smile, second_smile):
+
+        c1,c2=st.columns(2)
+        with c1:
+            Draw.MolToFile(ss.smile_models[first_smile][0], 'mol.png')
+            st.image('mol.png')
+        with c2:
+            components.html(ss.smile_models[first_smile][1],height=450,width=450)
+
+        c1,c2=st.columns(2)
+        with c1:
+            Draw.MolToFile(ss.smile_models[second_smile][0], 'mol2.png')
+            st.image('mol2.png')
+        with c2:
+            components.html(ss.smile_models[second_smile][1], height=450,width=450)
+
+    input_smiles=st.text_input('Enter SMILES string\nLeft click, hold, then move mouse to rotate 3D view. \
+                                Right click, hold then move mouse to zoom in/out.',\
+                                'O=C1C2=C(N=CN2C)N(C)C(N1C)=O')
+    print(input_smiles) # For debugging
+    try:
+        add_smiles(input_smiles)
+    except BaseException:
+            st.write('Invalid SMILES, please input a valid SMILES string.')
+
+    ################ Sidebar ####################
+    first_smile = st.sidebar.selectbox('Select your first desired SMILE', ss.smile_strings)
+    second_smile = st.sidebar.selectbox('Select your second desired SMILE', ss.smile_strings)
+    if len(ss.smile_strings) >= 2:
+        display_smiles(first_smile, second_smile)
+
+@app.addapp()
+def app2():
+ hy.info('Hello from app 2')
+
+ app.run()