Dear Jan,
you will need
new_m = Chem.MolFromMolFile(file, removeHs=False)
or hydrogens will be removed upon read.
Cheers,
p.
On 11/15/17 13:50, Jan Halborg Jensen wrote:
The following code
1. energy-minizes a molecule and computes the energy
2. writes to coordinates to an sdf file,
3. reads it in and re-computes the energy
But the two energies are off by 4 kcal/mol
Any idea what I am doing wrong?
Best regards, Jan
from rdkit import Chem
from rdkit.Chem import AllChem
smiles = "O=C(Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C)CCC"
m = Chem.MolFromSmiles(smiles)
m = Chem.AddHs(m)
AllChem.EmbedMolecule(m,randomSeed=2)
AllChem.MMFFOptimizeMolecule(m,maxIters=1000,mmffVariant="MMFF94")
prop = AllChem.MMFFGetMoleculeProperties(m, mmffVariant="MMFF94")
ff =AllChem.MMFFGetMoleculeForceField(m,prop)
print ff.CalcEnergy()
file = "e_test.sdf"
Chem.SDWriter(file).write(tm)
new_m = Chem.MolFromMolFile(file)
#new_m = Chem.SDMolSupplier(file)[0]
prop = AllChem.MMFFGetMoleculeProperties(new_m, mmffVariant="MMFF94")
ff =AllChem.MMFFGetMoleculeForceField(new_m,prop)
print ff.CalcEnergy()
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