ClapeyronThermo/GCIdentifier.jl
tools to perform group contribution (GC) identification, given the SMILES of a compound
JuliaMIT
Issues
- 8
TagBot trigger issue
#4 opened by JuliaTagBot - 8
Group assignment failing for 1,3,5-trioxane and incorrect (when compared to literature) for 1,3-dioxane; also different for 2-MeTHF
#14 opened by thomvet - 4
About ERROR: Could not find all groups
#12 opened by felipe-mansoldo - 2
Benchmarking group assignment against ddbst utility - distinguishing "CH2" from "CY-CH2"
#1 opened by viniviena