conf_search_w_rdkit

#conformer search with RDKIT
import sys
sys.path.append("/usr/local/lib/python2.7/site-packages/")
from rdkit import Chem
from rdkit.Chem import AllChem

m = Chem.AddHs(Chem.MolFromSmiles('CCCO')) #creates molecule from smiles and adds H's
AllChem.EmbedMultipleConfs(m,20) #makes 20 3D conformations
_=AllChem.MMFFOptimizeMoleculeConfs(m,maxIters=1000) #MMFF geometry optimization

i = 0
for conf in m.GetConformers():
    tm = Chem.Mol(m,False,conf.GetId())
    prop = AllChem.MMFFGetMoleculeProperties(tm, mmffVariant="MMFF94") #don't know
    ff =AllChem.MMFFGetMoleculeForceField(tm,prop) #defines FF
    print i,ff.CalcEnergy() #calculates and prints energy in kcal/mol
    file = "out"+str(i)+".sdf"
    writer = Chem.SDWriter(file) #writes sdf file for each confomer
    writer.write(tm)
    i += 1