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Kevin


Duquesne University

Last seen: circa 2 anni fa Attivo dal 2021

Professional Interests: Pharmaceutics, QSPR, modeling, spectroscopy

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  • GitHub Submissions Level 2
  • Personal Best Downloads Level 2
  • First Review
  • First Submission

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GetAtomCoords
A function to retrieve the coordinates for all atoms in a Materials Studio file(s) and subsequently calculate the molecular desc...

circa 2 anni fa | 3 download |

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Inviato


R3mCalculate
A function to calculate the molecular descriptor R3m (R-GETAWAY third order autocorrelation index weighted by atomic mass).

oltre 2 anni fa | 1 download |

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