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[ Conformational Entropy | Strain ]
Entropy of the conformational ensemble is calculated according to the regular thermodynamic formula i.e. kT log(Sum(Exp(-Ei/kT))), Ei is the energy of the i-th conformation over the ground state, summation is over all conformations. To calculate the conformational entropy of chemicals in an SDF file or a chemical spreadsheet:
The calculation will then run and you will see a progress bar in the bottom right hand corner of the GUI or you can check the progress of the job go to Windows/Background. When the job has finished:
To calculate the conformational strain of chemicals in an SDF file or a chemical spreadsheet:
The calculation will then run and you will see a progress bar in the bottom right hand corner of the GUI or you can check the progress of the job go to Windows/Background. When the job has finished:
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