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from rdkit.Chem.Draw import rdMolDraw2D
from IPython.display import SVG
from rdkit import Chem
from rdkit.Chem import Draw
mol = Chem.MolFromSmiles(Chem.MolToSmiles(l))
beez = mol_to_bits(mol)

def mol_to_bits(mol):
    """Convert the atoms in a molecule into bit IDs. 
    This uses the morgan fingerprint with a depth of zero -

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def ShortGI(dist, charge1,charge2,):
    #These are precomputed coefficients:
    a=np.array([[ 15.90600036,   3.9534831 ,  17.61453176],
                [  3.9534831 ,   5.21580206,   1.91045387],
                [ 17.61453176,   1.91045387, 238.75820253]])
    b=np.array([[-0.02495   , -0.04539319, -0.00247124],
                [-0.04539319, -0.2513    , -0.00258662],
                [-0.00247124, -0.00258662, -0.0013    ]])
    
    a_flat = a.flatten()

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{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import json\n",
    "import urllib\n",

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{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import json\n",
    "import urllib\n",