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Kevin


Duquesne University

Last seen: 3달 전 2021 이후 활성

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...

3달 전 | 다운로드 수: 1 |

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

7달 전 | 다운로드 수: 1 |

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