Kevin

Last seen: 2 years 前 | 自 2021 起处于活动状态

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Professional Interests: Pharmaceutics, QSPR, modeling, spectroscopy

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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...

2 years 前 | 2 次下载 |

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

2 years 前 | 1 次下载 |

GitHub Submissions Level 2