Spaces:
Runtime error
Runtime error
Update app.py
Browse files
app.py
CHANGED
@@ -129,14 +129,14 @@ m = Chem.MolFromSmiles(compound_smiles)
|
|
129 |
show(compound_smiles)
|
130 |
HtmlFile = open("viz.html", 'r', encoding='utf-8')
|
131 |
source_code = HtmlFile.read()
|
132 |
-
c1,c2=st.
|
133 |
with c1:
|
134 |
st.write('Molecule :coffee:')
|
135 |
with c2:
|
136 |
components.html(source_code, height = 400,width=400)
|
137 |
|
138 |
################ Sidebar ####################
|
139 |
-
with st.sidebar.
|
140 |
st.markdown('''
|
141 |
## Atoms
|
142 |
|If |then |
|
@@ -157,7 +157,7 @@ with st.sidebar.beta_expander('Rule One (Atoms and Bonds)'):
|
|
157 |
🛑 A bond between two lower case atom symbols is *aromatic*.
|
158 |
''')
|
159 |
|
160 |
-
with st.sidebar.
|
161 |
st.markdown('''
|
162 |
## Simple chains
|
163 |
* Structures are hydrogen suppresed (Molecules represented without hydrogens)
|
@@ -174,7 +174,7 @@ with st.sidebar.beta_expander('Rule Two (Simple Chains)'):
|
|
174 |
To identify scandium the user should enter [Sc]*.
|
175 |
''')
|
176 |
|
177 |
-
with st.sidebar.
|
178 |
st.markdown('''
|
179 |
## Branches
|
180 |
* A branch from a chain is specified by placing the SMILES symbol(s) for the branch between parenthesis.
|
@@ -182,7 +182,7 @@ with st.sidebar.beta_expander('Rule Three (Branches)'):
|
|
182 |
* If it is connected by a double or triple bond, the bond symbol immediately follows the left parenthesis.
|
183 |
''')
|
184 |
|
185 |
-
with st.sidebar.
|
186 |
st.markdown('''
|
187 |
## Rings
|
188 |
* SMILES allows a user to identify ring structures by using numbers to identify the opening and closing ring atom.
|
@@ -191,7 +191,7 @@ with st.sidebar.beta_expander('Rule Four (Rings)'):
|
|
191 |
* If a double, single, or aromatic bond is used for the ring closure, the bond symbol is placed before the ring closure number.
|
192 |
''')
|
193 |
|
194 |
-
with st.sidebar.
|
195 |
st.markdown('''
|
196 |
## Charged atoms
|
197 |
Charges on an atom can be used to override the knowledge regarding valence that is built into SMILES software.
|
|
|
129 |
show(compound_smiles)
|
130 |
HtmlFile = open("viz.html", 'r', encoding='utf-8')
|
131 |
source_code = HtmlFile.read()
|
132 |
+
c1,c2=st.columns(2)
|
133 |
with c1:
|
134 |
st.write('Molecule :coffee:')
|
135 |
with c2:
|
136 |
components.html(source_code, height = 400,width=400)
|
137 |
|
138 |
################ Sidebar ####################
|
139 |
+
with st.sidebar.expander('Rule One (Atoms and Bonds)'):
|
140 |
st.markdown('''
|
141 |
## Atoms
|
142 |
|If |then |
|
|
|
157 |
🛑 A bond between two lower case atom symbols is *aromatic*.
|
158 |
''')
|
159 |
|
160 |
+
with st.sidebar.expander('Rule Two (Simple Chains)'):
|
161 |
st.markdown('''
|
162 |
## Simple chains
|
163 |
* Structures are hydrogen suppresed (Molecules represented without hydrogens)
|
|
|
174 |
To identify scandium the user should enter [Sc]*.
|
175 |
''')
|
176 |
|
177 |
+
with st.sidebar.expander('Rule Three (Branches)'):
|
178 |
st.markdown('''
|
179 |
## Branches
|
180 |
* A branch from a chain is specified by placing the SMILES symbol(s) for the branch between parenthesis.
|
|
|
182 |
* If it is connected by a double or triple bond, the bond symbol immediately follows the left parenthesis.
|
183 |
''')
|
184 |
|
185 |
+
with st.sidebar.expander('Rule Four (Rings)'):
|
186 |
st.markdown('''
|
187 |
## Rings
|
188 |
* SMILES allows a user to identify ring structures by using numbers to identify the opening and closing ring atom.
|
|
|
191 |
* If a double, single, or aromatic bond is used for the ring closure, the bond symbol is placed before the ring closure number.
|
192 |
''')
|
193 |
|
194 |
+
with st.sidebar.expander('Rule Five (Charged atoms)'):
|
195 |
st.markdown('''
|
196 |
## Charged atoms
|
197 |
Charges on an atom can be used to override the knowledge regarding valence that is built into SMILES software.
|