girke-lab ChemmineR issues

girke-lab / ChemmineR

Cheminformatics Toolkit for R

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issues

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Extended Connectivity Fingerprints

#21 c1au6i0 closed 7 months ago
1
Formaldehyde not counted as RCHO group

#20 Aariq closed 11 months ago
2
[macOS] Multiple errors in tests

#19 barracuda156 opened 1 year ago
7
`smiles2sdf()` fails with methane ("C")

#18 Aariq closed 1 year ago
1
Outdated error message in `.ensureOB()` ?

#17 Aariq closed 12 months ago
1
`validSDF()` doesn't check header block

#16 Aariq closed 1 year ago
4
Output type of groups() is inconsistent

#15 Aariq closed 1 year ago
2
Way to capture OpenBabel warning messages?

#14 Aariq closed 1 year ago
4
Installation on fedora-clang/macOS with clang 14 and C++17

#13 sneumann closed 1 year ago
2
update vignette

#12 lz100 closed 3 years ago
0
new pubchem functions

#11 lz100 closed 3 years ago
0
Adding additional functional groups to groups function

#10 KristinaRiemer closed 3 years ago
2
Could ChemmineR classify metabolite name into hierarchy class？

#9 wanglu2014 closed 3 years ago
3
Converting multiple *.mol files into a single *.sdf.

#8 QizhiSu closed 1 year ago
14
openBabelPlot adds Hydrogens to Cl-

#7 StLeonidas closed 3 years ago
2
regenerateCoords fails in ChemmineR vignette

#6 jarrodscott closed 3 years ago
1
How to connect and use a dataframe with SMILES column with ChemmineR.

#5 makis23 closed 5 years ago
8
practical way to compare two SMILES structures

#4 alperyilmaz closed 5 years ago
2
Add plotStruc output as dendrogram labels

#3 urwa closed 6 years ago
1
getIDs not working

#2 kirin7000 closed 6 years ago
1
MF function calculate wrong Molecular formula when importing sdf files from drugbank.ca

#1 boloson closed 7 years ago
1