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Kevin


Duquesne University

Last seen: 8 meses hace Con actividad desde 2021

Professional Interests: Pharmaceutics, QSPR, modeling, spectroscopy

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  • GitHub Submissions Level 2
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Enviada


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

8 meses hace | 4 descargas |

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Enviada


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

11 meses hace | 1 descarga |

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