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ljmartin/hbx_viewer.ipynb

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hbx_viewer.ipynb
{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"id": "07009b8b-b2a3-4ba3-9739-d1a9413eaed1",
"metadata": {},
"outputs": [],
"source": [
"from rdkit import Chem\n",
"from rdkit.Chem import Draw\n",
"import numpy as np\n",
"import pandas as pd\n",
"from IPython.display import SVG"
]
},
{
"cell_type": "code",
"execution_count": 2,
"id": "b1766ff7-f034-477b-b17d-60fb5938ac98",
"metadata": {},
"outputs": [
{
"data": {
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"source": [
"def setBasicNitrogens(mol):\n",
" nitrogens = [i[0] for i in mol.GetSubstructMatches(Chem.MolFromSmarts('N'))]\n",
" for nidx in nitrogens:\n",
" atom = mol.GetAtomWithIdx(nidx)\n",
" if atom.GetIsAromatic():\n",
" continue\n",
" bonds = atom.GetBonds()\n",
" conj = any([b.GetIsConjugated() for b in bonds])\n",
" if conj:\n",
" continue\n",
" deg = atom.GetDegree()\n",
" if atom.GetExplicitValence() == deg:\n",
" atom.SetNumExplicitHs(4-deg)\n",
" atom.SetFormalCharge(+1)\n",
" \n",
"def setAcidicOs(mol):\n",
" #carboxylates\n",
" oxygens = [i[0] for i in mol.GetSubstructMatches(Chem.MolFromSmarts('[$([OD1][CX3](=[OD1]))]'))]\n",
" for oidx in oxygens:\n",
" atom = mol.GetAtomWithIdx(oidx)\n",
" #atom.SetNumExplicitHs(0)\n",
" atom.SetFormalCharge(-1)\n",
" atom.UpdatePropertyCache()\n",
" Chem.SanitizeMol(mol)\n",
"\n",
"def describeMol(mol, hbds=[], hbas=[]):\n",
" from rdkit.Chem import PeriodicTable\n",
" from collections import defaultdict\n",
" from rdkit.Chem.Draw import rdMolDraw2D\n",
" from rdkit.Geometry import Point2D\n",
"\n",
" angles = np.linspace(0, np.pi*2, 60)\n",
" circle_x, circle_y = np.sin(angles), np.cos(angles)\n",
" circle = np.vstack([circle_x, circle_y]).T\n",
" mol = Draw.PrepareMolForDrawing(mol)\n",
" conf = mol.GetConformer(0)\n",
" \n",
" def get_lone_pairs(atom):\n",
" \"\"\"Credit to AstraZeneca/Jazzy for this\n",
" \"\"\"\n",
" # set up a periodic table\n",
" pt = Chem.GetPeriodicTable()\n",
" symbol = atom.GetSymbol()\n",
" valence_electrons = PeriodicTable.GetNOuterElecs(pt, symbol)\n",
" unavailable_electrons = atom.GetExplicitValence()\n",
" charge = atom.GetFormalCharge()\n",
" free_electrons = valence_electrons - unavailable_electrons - charge\n",
" return int(free_electrons / 2)\n",
"\n",
" def getAtomCoords(atom_idx):\n",
" atom_pos = conf.GetAtomPosition(atom_idx)\n",
" atom_pos = np.array([atom_pos.x, atom_pos.y])\n",
" return atom_pos\n",
" \n",
" def drawCircle(pos, canvas, radius, color=(0.5, 0.5, 0.5), linewidth=1, filled=True):\n",
" circle_ = circle*radius + pos\n",
" circle_2d = [Point2D(*c) for c in circle_]\n",
" canvas.SetFillPolys(filled)\n",
" canvas.SetColour(color)\n",
" canvas.SetLineWidth(linewidth)\n",
" canvas.DrawPolygon(circle_2d)\n",
" \n",
" colors = {\n",
" 'Aromatic':(136/256,180/256,168/256, 0.6),\n",
" 'Conjugated':(0.5,0.8,0.8,0.4),\n",
" 'HBA':(11/256, 57/256, 235/256, 0.7),\n",
" 'HBD':(254/256, 97/256, 0/256,0.7),\n",
" }\n",
"\n",
" d2d = rdMolDraw2D.MolDraw2DSVG(350, 350)\n",
" d2d.drawOptions().addAtomIndices=True \n",
" \n",
" for atom in mol.GetAtoms():\n",
" if atom.GetAtomicNum() in [7,8]:\n",
" atom.SetProp(\"atomNote\", 'lp:'+str(get_lone_pairs(atom)))\n",
" else:\n",
" atom.SetProp(\"atomNote\", \"\")\n",
" \n",
" d2d.DrawMolecule(mol, legend='')\n",
"\n",
" for atom in mol.GetAtoms():\n",
" aidx = atom.GetIdx()\n",
" if atom.GetIsAromatic():\n",
" pos = getAtomCoords(aidx)\n",
" drawCircle(pos, d2d, 0.25, colors['Aromatic'])\n",
" \n",
" for bond in mol.GetBonds():\n",
" bid = bond.GetIdx()\n",
" if bond.GetIsConjugated():\n",
" begin_aidx = bond.GetBeginAtomIdx()\n",
" end_aidx = bond.GetEndAtomIdx()\n",
" begin_pos = getAtomCoords(begin_aidx)\n",
" end_pos = getAtomCoords(end_aidx)\n",
" pos = begin_pos/2 + end_pos/2\n",
" drawCircle(pos, d2d, 0.10, (0.2,0.2,0.2))\n",
" drawCircle(pos, d2d, 0.12, (1,1,1), filled=False)\n",
"\n",
" # ## If HBA and HBD indices given, add circles around them:\n",
" for idx in hbas:\n",
" pos = getAtomCoords(idx)\n",
" drawCircle(pos, d2d, 0.385, colors['HBA'],filled=False,linewidth=3)\n",
" for idx in hbds:\n",
" pos = getAtomCoords(idx)\n",
" drawCircle(pos, d2d, 0.515, colors['HBD'],filled=False,linewidth=3)\n",
" \n",
" d2d.FinishDrawing()\n",
" text = d2d.GetDrawingText()\n",
" return text\n",
"\n",
"smi = 'CC1=C(CC(O)=O)C2=CC(CN3CCC(O)C3)=CC=C2N1C(=O)C1=CC=C(N)C=C1' #indomethacin-ish\n",
"mol = Chem.MolFromSmiles(smi)\n",
"setBasicNitrogens(mol)\n",
"setAcidicOs(mol)\n",
"text = describeMol(mol, \n",
" [i[0] for i in mol.GetSubstructMatches(Chem.MolFromSmarts('N'))]+[15],\n",
" [i[0] for i in mol.GetSubstructMatches(Chem.MolFromSmarts('O'))])\n",
"SVG(text)"
]
},
{
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"metadata": {},
"outputs": [],
"source": []
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"file_extension": ".py",
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"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.7"
}
},
"nbformat": 4,
"nbformat_minor": 5
}
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