Computes apparent pKa values from QM dat
Python
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.gitignore
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README.md
compute_pka.py
example+n.smiles
example_pm3_mop.energies
example_pm3_mop.pka
reference_pm3_mop.energies
small_ref_set.py

README.md

compute_pka

Computes apparent pKa values from QM dat

usage: python compute_pka.py example_pm3_mop.energies example+n.smiles > example_pm3_mop.pka