Relation ship between dihedral deg and atomic charge #psi4 #RDKit #psikit

Recently psikit repository got PR about RESP charge calculation. Thanks for PR. And I have question about the relation ship between compound conformation and partial charge. Fortunately, psikit already has an example for torsion scan thank @fmkz___ for sharing useful code. The example code is here. Following code is same as example code linked above.Continue reading “Relation ship between dihedral deg and atomic charge #psi4 #RDKit #psikit”

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