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Update app.py
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app.py
CHANGED
@@ -8,6 +8,13 @@ from PIL import Image
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from rdkit import Chem
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from rdkit.Chem import AllChem
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from ipywidgets import interact,fixed,IntSlider
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def smi2conf(smiles):
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'''Convert SMILES to rdkit.Mol with 3D coordinates'''
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@@ -93,12 +100,7 @@ smis = [ 'COc3nc(OCc2ccc(C#N)c(c1ccc(C(=O)O)cc1)c2P(=O)(O)O)ccc3C[NH2+]CC(I)NC(=
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"CC(NCCNCC1=CC=C(OCC2=C(C)C(C3=CC=CC=C3)=CC=C2)N=C1OC)=O"]
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confs = [smi2conf(s) for s in smis]
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import streamlit.components.v1 as components
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import py3Dmol
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from rdkit import Chem
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from rdkit.Chem import Draw
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from rdkit.Chem import AllChem
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st.title('SMILES + RDKit + Py3DMOL :smiley:')
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def show(smi, style='stick'):
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from rdkit import Chem
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from rdkit.Chem import AllChem
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from ipywidgets import interact,fixed,IntSlider
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import streamlit as st
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import streamlit.components.v1 as components
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import py3Dmol
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from rdkit import Chem
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from rdkit.Chem import Draw
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from rdkit.Chem import AllChem
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def smi2conf(smiles):
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'''Convert SMILES to rdkit.Mol with 3D coordinates'''
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"CC(NCCNCC1=CC=C(OCC2=C(C)C(C3=CC=CC=C3)=CC=C2)N=C1OC)=O"]
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confs = [smi2conf(s) for s in smis]
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st.title('SMILES + RDKit + Py3DMOL :smiley:')
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def show(smi, style='stick'):
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