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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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Tidy description
#64
Aariq
closed
1 year ago
0
Add hex logo to package
#63
Aariq
closed
1 year ago
0
Add vignette
#62
Aariq
closed
9 months ago
0
Bugfix: correctly count aromatic hydroxyl groups (e.g. phenol)
#61
Aariq
closed
1 year ago
0
install openbabel in pkgdown action
#60
Aariq
closed
1 year ago
0
Separate methods for Meredith et. al and Pankow & Asher
#59
Aariq
closed
9 months ago
0
Count only smallest rings
#58
Aariq
closed
1 year ago
2
Rings are over-counted
#57
Aariq
closed
1 year ago
3
Capture OpenBabel errors and add to output of `calc_vol()`
#56
Aariq
closed
4 months ago
3
Create pkgdown website for volcalc
#55
Aariq
closed
1 year ago
0
Behavior of `ChemmineR::groups()` changed in version 3.53.1.
#54
Aariq
closed
11 months ago
2
Modify code to remove amines from volatility calc
#53
KristinaRiemer
closed
1 year ago
3
Make `calc_vol()` fully independent of KEGG
#52
Aariq
closed
11 months ago
0
Add hex logo
#51
Aariq
closed
1 year ago
0
Are amines double-counted?
#49
Aariq
closed
1 year ago
4
Fix inconsistent value for temperature
#48
Aariq
closed
1 year ago
0
Add correctness tests for `get_fx_groups()`
#47
Aariq
closed
8 months ago
0
Not detecting multiple phenols correctly
#46
Aariq
closed
1 year ago
2
Add exact mass to output
#45
Aariq
closed
10 months ago
0
Missing SMARTS strings
#44
Aariq
closed
8 months ago
2
add legacy install instructions
#43
Aariq
closed
1 year ago
0
Add "legacy" install instructions to README
#42
Aariq
closed
1 year ago
0
Allow user to specify temperature
#41
Aariq
opened
1 year ago
2
import rgb to fix clash with libopenbabel.so
#39
Aariq
closed
1 year ago
0
refactor get_fx_groups to be independent of KEGG. Uses SDFset as input
#38
Aariq
closed
11 months ago
4
Allow user to specify environment for relative volatility
#37
Aariq
closed
10 months ago
2
`simpol()` function
#36
Aariq
closed
11 months ago
1
refactor `get_fx_groups()` to not rely on KEGG or `KEGGREST`
#35
Aariq
closed
1 year ago
1
get_mol_kegg() to replace save_compound_mol()
#34
Aariq
closed
1 year ago
1
Add codecov.io integration
#33
Aariq
closed
1 year ago
0
use_coverage()
#32
Aariq
closed
1 year ago
0
Readme updates
#31
Aariq
closed
1 year ago
0
Link to R Consortium proposal in README
#29
Aariq
closed
1 year ago
0
Add project status badge
#28
Aariq
closed
1 year ago
0
Styling & package cleanup
#26
Aariq
closed
1 year ago
0
Don't rely on KEGG to get formula and molecular weight
#25
Aariq
closed
11 months ago
1
Troubleshoot problems with ubuntu runners on GH Actions
#24
Aariq
closed
1 year ago
2
Silence check warnings and notes
#23
Aariq
closed
1 year ago
2
Install openbabel on other runners in GitHub actions
#22
Aariq
closed
1 year ago
4
Add citation files
#21
Aariq
closed
1 year ago
0
Release volcalc 1.0.0
#20
Aariq
closed
1 year ago
0
Update install instructions in README
#19
Aariq
closed
1 year ago
0
Add citation files
#18
Aariq
closed
1 year ago
1
Changes to tests
#17
Aariq
closed
1 year ago
0
Repo setup
#14
Aariq
closed
1 year ago
0
Set up GitHub actions to run R CMD check
#13
Aariq
closed
1 year ago
0
Add to r-universe
#12
Aariq
closed
1 year ago
1
Usable for compounds not in KEGG?
#11
Aariq
closed
1 year ago
1
Suggestions for release
#10
Aariq
closed
1 year ago
1
Reference for SIMPOL formula
#9
Aariq
closed
11 months ago
1
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