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ClapeyronThermo
/
GCIdentifier.jl
tools to perform group contribution (GC) identification, given the SMILES of a compound
MIT License
14
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2
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forwarding variable smiles to get_expanded_groups to avoid "variable not found error"
#15
thomvet
closed
1 month ago
1
Group assignment failing for 1,3,5-trioxane and incorrect (when compared to literature) for 1,3-dioxane; also different for 2-MeTHF
#14
thomvet
closed
1 month ago
8
add option to allow higher order groups
#13
longemen3000
closed
2 months ago
0
About ERROR: Could not find all groups
#12
felipe-mansoldo
closed
3 months ago
4
Bump julia-actions/cache from 1 to 2
#11
dependabot[bot]
closed
5 months ago
0
Bump julia-actions/setup-julia from 1 to 2
#10
dependabot[bot]
closed
6 months ago
0
Fix typo and add a cross-reference in docstring
#9
moyner
closed
6 months ago
0
Small docstring adjustment
#8
moyner
closed
6 months ago
0
Bump codecov/codecov-action from 3 to 4
#7
dependabot[bot]
closed
2 months ago
1
remove RDKit from dependencies
#6
longemen3000
closed
8 months ago
1
Add `find_missing_groups` function
#5
pw0908
closed
8 months ago
1
TagBot trigger issue
#4
JuliaTagBot
closed
8 months ago
9
Updated Group Search Method
#3
pw0908
closed
8 months ago
1
Bump actions/checkout from 3 to 4
#2
dependabot[bot]
closed
2 months ago
3
Benchmarking group assignment against ddbst utility - distinguishing "CH2" from "CY-CH2"
#1
viniviena
opened
1 year ago
2