import streamlit as st
import py3Dmol
from rdkit import Chem
from rdkit.Chem import Draw
from PIL import Image
from rdkit import Chem
from rdkit.Chem import AllChem

from ipywidgets import interact,fixed,IntSlider
import ipywidgets


def smi2conf(smiles):
    '''Convert SMILES to rdkit.Mol with 3D coordinates'''
    mol = Chem.MolFromSmiles(smiles)
    if mol is not None:
        mol = Chem.AddHs(mol)
        AllChem.EmbedMolecule(mol)
        AllChem.MMFFOptimizeMolecule(mol, maxIters=200)
        return mol
    else:
        return None

smi = 'COc3nc(OCc2ccc(C#N)c(c1ccc(C(=O)O)cc1)c2P(=O)(O)O)ccc3C[NH2+]CC(I)NC(=O)C(F)(Cl)Br'
conf = smi2conf(smi)
viewer = MolTo3DView(conf, size=(600, 300), style='sphere')
viewer.show()

compound_smiles = 'c1cc(C(=O)O)c(OC(=O)C)cc1'
m = Chem.MolFromSmiles(compound_smiles)
im=Draw.MolToImage(m)
st.image(im)


def MakeMolecule(name, ingredients):
  st.write(name)
  m = Chem.MolFromSmiles(ingredients)
  im=Draw.MolToImage(m)
  st.image(im)

MakeMolecule("Ethanol", "CCO")
MakeMolecule("Acetic acid", "CC(=O)O")
MakeMolecule("Cyclohexane", "C1CCCCC1")
MakeMolecule("Pyridine", "c1cnccc1")


def MolTo3DView(mol, size=(300, 300), style="stick", surface=False, opacity=0.5):
    """Draw molecule in 3D
    
    Args:
    ----
        mol: rdMol, molecule to show
        size: tuple(int, int), canvas size
        style: str, type of drawing molecule
               style can be 'line', 'stick', 'sphere', 'carton'
        surface, bool, display SAS
        opacity, float, opacity of surface, range 0.0-1.0
    Return:
    ----
        viewer: py3Dmol.view, a class for constructing embedded 3Dmol.js views in ipython notebooks.
    """
    assert style in ('line', 'stick', 'sphere', 'carton')
    mblock = Chem.MolToMolBlock(mol)
    viewer = py3Dmol.view(width=size[0], height=size[1])
    viewer.addModel(mblock, 'mol')
    viewer.setStyle({style:{}})
    if surface:
        viewer.addSurface(py3Dmol.SAS, {'opacity': opacity})
    viewer.zoomTo()
    return viewer
    
viewer = Chem.MolTo3DView(conf, size=(600, 300), style='sphere')
viewer.show()

smis = [ 'COc3nc(OCc2ccc(C#N)c(c1ccc(C(=O)O)cc1)c2P(=O)(O)O)ccc3C[NH2+]CC(I)NC(=O)C(F)(Cl)Br',
    'CC(NCCNCC1=CC=C(OCC2=C(C)C(C3=CC=CC=C3)=CC=C2)N=C1OC)=O',
    'Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN3C[C@H](O)C[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2OCCOc2c1',
    'CCCCC(=O)NCCCCC(=O)NCCCCCC(=O)[O-]',
    "CC(NCCNCC1=CC=C(OCC2=C(C)C(C3=CC=CC=C3)=CC=C2)N=C1OC)=O"]
    
confs = [smi2conf(s) for s in smis]

def conf_viewer(idx):
    mol = confs[idx]
    return Chem.MolTo3DView(mol).show()

interact(conf_viewer, idx=ipywidgets.IntSlider(min=0,max=len(class_0_list)-1, step=1))


smis = [ 'COc3nc(OCc2ccc(C#N)c(c1ccc(C(=O)O)cc1)c2P(=O)(O)O)ccc3C[NH2+]CC(I)NC(=O)C(F)(Cl)Br',
    'CC(NCCNCC1=CC=C(OCC2=C(C)C(C3=CC=CC=C3)=CC=C2)N=C1OC)=O',
    'Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN3C[C@H](O)C[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2OCCOc2c1',
    'CCCCC(=O)NCCCCC(=O)NCCCCCC(=O)[O-]',
    "CC(NCCNCC1=CC=C(OCC2=C(C)C(C3=CC=CC=C3)=CC=C2)N=C1OC)=O"]

confs = [smi2conf(s) for s in smis]

def style_selector(idx, s):
    conf = confs[idx]
    return Chem.MolTo3DView(conf, style=s).show()

interact(style_selector, 
         idx=ipywidgets.IntSlider(min=0,max=len(class_0_list)-1, step=1),
         s=ipywidgets.Dropdown(
            options=['line', 'stick', 'sphere'],
            value='line',
            description='Style:'))
            
            
            
@interact
def smi2viewer(smi='CC=O'):
    try:
        conf = smi2conf(smi)
        return Chem.MolTo3DView(conf).show()
    except:
        return None