calc utils

calc_utils/futils/rdkit_utils.py

@@ -0,0 +1,14 @@
+from rdkit import Chem
+from rdkit.Chem import Draw
+from IPython.display import SVG
+from rdkit.Chem.Draw import IPythonConsole
+
+
+def draw2D(mol:Chem.Mol,confId:int=-1):
+    d = Draw.MolDraw2DSVG(250, 200)
+    d.drawOptions().addAtomIndices = True
+    d.DrawMolecule(mol,confId=confId)
+    d.FinishDrawing()
+    return SVG(d.GetDrawingText())
+
+draw3D = lambda m3d,confId=-1: IPythonConsole.drawMol3D(m3d,confId=confId)