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Title: volcalc: Calculate Volatility of Chemical Compounds
Use this package to calculate estimated relative volatility index values for organic compounds based on functional group contributions. Calculation uses the SIMPOL.1 method (Prankow and Asher, 2008) or modified SIMPOL.1 method as in Meredith et al. (2023).  more » « less
Award ID(s):
2045332
PAR ID:
10542215
Author(s) / Creator(s):
; ;
Publisher / Repository:
Zenodo
Date Published:
Subject(s) / Keyword(s):
cheminformatics chemometrics metabolomics
Format(s):
Medium: X
Right(s):
MIT License
Sponsoring Org:
National Science Foundation
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