awacke1 commited on
Commit
74f7072
·
1 Parent(s): 736c721

Update app.py

Browse files
Files changed (1) hide show
  1. app.py +8 -6
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'''
@@ -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 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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  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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+
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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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+
 
 
 
 
 
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  st.title('SMILES + RDKit + Py3DMOL :smiley:')
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  def show(smi, style='stick'):