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
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
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