Is it possible to do a weighted rotor search in pybel? I have been using
openbabel and the WeightedRotorSearch function. I couldn't find any simple
example online and wanted to find out if the approach below is ok and if
anyone would advise changes. Am I right in saying that the mol is updated to
the best conformer and this is what will be written to the output file?
"
import openbabel
filename = 'test.mol2'
mol = openbabel.OBMol()
conversion = openbabel.OBConversion()
conversion.SetInAndOutFormats('mol2', 'mol2')
conversion.ReadFile(mol, filename)
ff = openbabel.OBForceField.FindForceField("MMFF94")
ff.SetLogLevel(openbabel.OBFF_LOGLVL_LOW)
ff.SetLogToStdErr()
ff.Setup(mol)
ff.WeightedRotorSearch(5, 500)
ff.GetConformers(mol)
conversion.WriteFile(mol, 'TEST1.mol2')
"
One thing I notice with a calculation, was that the lowest energy did not
match any of the conformer energies (see below). Is this an error?
CONFORMER ENERGY
--------------------
1 192.047
2 212.909
3 234.580
4 216.623
5 211.296
LOWEST ENERGY: 191.771
Thanks in advance,
Scott
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