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Meredith-Lab
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volcalc
volcalc: Calculate Volatility of Chemical Compounds
https://meredith-lab.github.io/volcalc/
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Add InChI as possible input
#109
Aariq
opened
1 month ago
0
Drop `KEGGREST` as a dependency?
#108
Aariq
opened
2 months ago
0
Release volcalc 2.2.0
#107
Aariq
opened
2 months ago
4
Drop `ChemmineOB` as dependency and call OpenBabel more directly
#106
Aariq
opened
2 months ago
0
`calc_vol()` errors with 'could not find function `attomcount2tibble`'
#105
VaishChar
closed
4 months ago
10
Validate compounds by looking for the "symptoms" of OpenBabel issues
#104
Aariq
closed
2 months ago
5
Submit volcalc 2.1.3 to CRAN
#103
Aariq
closed
2 months ago
2
WIP: move ChemmineOB to Suggests
#102
Aariq
closed
2 months ago
2
Move `ChemmineOB` to Suggests
#101
Aariq
closed
2 months ago
3
update actions/checkout to v4
#100
Aariq
closed
5 months ago
1
CRAN release prep
#99
Aariq
closed
5 months ago
0
Release volcalc 2.1.2 (first CRAN release)
#98
Aariq
closed
4 months ago
4
Get advice from the `goodpractice` package
#97
Aariq
closed
5 months ago
0
WIP: detect and handle errors from OpenBabel via propOB
#96
Aariq
closed
2 months ago
2
Copy SystemRequirements from ChemmineOB
#95
Aariq
closed
7 months ago
1
release prep
#94
Aariq
closed
7 months ago
0
sulfonate groups not getting captured?
#93
Aariq
closed
7 months ago
1
Fix for #91
#92
Aariq
closed
7 months ago
0
log10_P is the same for all compounds
#91
Aariq
closed
7 months ago
0
Document all columns returned by `get_fx_groups()`
#90
Aariq
opened
7 months ago
0
update and add citations
#89
Aariq
closed
7 months ago
1
Documentation improvements
#88
Aariq
closed
7 months ago
0
Update Citation
#87
Aariq
closed
7 months ago
0
Add additional example .mol files to inst/extdata
#86
Aariq
closed
8 months ago
2
Check for invalid SDFs
#85
Aariq
closed
2 months ago
3
Improvements to get_mol_kegg()
#84
Aariq
closed
8 months ago
0
Don't re-download files with `get_mol_kegg()`
#83
Aariq
closed
8 months ago
0
Allow `get_mol_kegg()` to work with pathway modules
#82
Aariq
closed
8 months ago
0
update README
#81
Aariq
closed
8 months ago
0
Add vignettes
#80
Aariq
closed
8 months ago
0
Include better example .mol files in inst/extdata
#79
Aariq
closed
8 months ago
3
Release volcalc 2.1.0
#78
Aariq
closed
7 months ago
0
Add exact mass to output
#77
Aariq
closed
9 months ago
0
Environment choice
#76
Aariq
closed
9 months ago
0
Create report for R Consortium
#75
Aariq
closed
9 months ago
1
r-universe builds on macOS failing
#74
Aariq
opened
9 months ago
5
Add missing SMARTS strings and correctness tests for `get_fx_groups()`
#73
Aariq
closed
7 months ago
5
Separate out original SIMPOL.1 from modified Meredith et al. methods
#72
Aariq
closed
7 months ago
1
Enable SMILES input to `calc_vol()`
#71
Aariq
closed
9 months ago
0
Allow SMILES as input possibility
#70
Aariq
closed
9 months ago
0
Explore potential licensing issues
#69
Aariq
closed
8 months ago
2
Prep for version 2 release
#68
Aariq
closed
10 months ago
0
Chemminer update fix
#67
Aariq
closed
10 months ago
0
Release volcalc 2.0.0
#66
Aariq
closed
10 months ago
1
Update usage section of README.md
#65
Aariq
closed
10 months ago
2
Tidy description
#64
Aariq
closed
11 months ago
0
Add hex logo to package
#63
Aariq
closed
11 months ago
0
Add vignette
#62
Aariq
closed
8 months ago
0
Bugfix: correctly count aromatic hydroxyl groups (e.g. phenol)
#61
Aariq
closed
11 months ago
0
install openbabel in pkgdown action
#60
Aariq
closed
12 months ago
0
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