diff rpviz/smile2picture.py @ 16:fe78fd6b315a draft

planemo upload commit 87db86a34f2d92eb2c9756bf9ee53ae2970554d5

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/rpviz/smile2picture.py	Tue Jun 11 11:42:40 2019 -0400
@@ -0,0 +1,26 @@
+# -*- coding: utf-8 -*-
+"""
+Created on Fri May 31 13:29:59 2019
+
+@author: anael
+"""
+
+from __future__ import print_function
+from rdkit import Chem
+from rdkit.Chem import rdDepictor
+from rdkit.Chem.Draw import rdMolDraw2D
+
+
+def picture(smile):
+    image={}
+    for i in smile :
+        mol = Chem.MolFromSmiles(smile[i])
+        rdDepictor.Compute2DCoords(mol)
+        drawer = rdMolDraw2D.MolDraw2DSVG(200,200)
+        drawer.DrawMolecule(mol)
+        drawer.FinishDrawing()
+        svg = drawer.GetDrawingText()
+        image[i]=svg.split("?>\n")[1]
+    return(image)
+        
+