issues
search
pckroon
/
pysmiles
A lightweight python-only library for reading and writing SMILES strings
Apache License 2.0
147
stars
21
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Redo the aromaticity algorithm (again) and simplify API by removing mark_aromatic_nodes/edges
#48
pckroon
closed
2 weeks ago
2
Hypothesis overhaul
#47
pckroon
opened
2 months ago
0
Add pysmiles to conda-forge
#46
TimoSommer
closed
2 months ago
4
EZ Isomerism and R/S chirality continued
#45
pckroon
closed
1 month ago
1
Make read_smiles complain when valences are wrong
#44
pckroon
closed
3 months ago
1
Treasure Hunt
#43
fgrunewald
closed
5 months ago
1
Use charges for determining valence
#42
pckroon
closed
5 months ago
2
Aromatics, round 2
#41
pckroon
closed
5 months ago
1
fill valance fails for charged molecules
#40
fgrunewald
closed
5 months ago
0
EZ isomerism and chirality
#39
fgrunewald
closed
3 months ago
1
init draft aromatic
#38
fgrunewald
closed
6 months ago
3
thiophene + adding hydrogen leads to incorrect count
#37
fgrunewald
closed
6 months ago
1
Bug Simpliefied Smiles of 1 atom
#36
fgrunewald
closed
9 months ago
3
`reinterpret_aromatic` erases aromatic rings containing a `N+`
#35
Kroppeb
closed
5 months ago
2
Misinterpretation of the ring closure bonds
#34
jsjyhzy
opened
1 year ago
1
Nx3
#33
pckroon
closed
1 year ago
0
NetworkX v3
#32
fgrunewald
closed
1 year ago
0
Fix test format
#31
pckroon
closed
1 year ago
0
Question on rings
#30
fgrunewald
closed
1 year ago
1
Issue 26
#29
pckroon
closed
1 year ago
2
Fix 27
#28
pckroon
closed
1 year ago
0
Inconsistent writing and reading of mono-atomic smiles for Se and As
#27
TimoSommer
closed
1 year ago
1
Writing smiles silently breaks on graphs with multiple fragments
#26
TimoSommer
closed
1 year ago
2
Update CI actions
#25
pckroon
closed
1 year ago
0
Issue 23
#24
pckroon
closed
1 year ago
0
`[se]` and `[as]` are not properly recognized
#23
Kroppeb
closed
1 year ago
2
Bug!In the conversion process of smiles and graph, the number of hydrogen atoms is converted incorrectly
#22
Vencent-Won
closed
2 years ago
1
Migrate CI to github actions
#21
pckroon
closed
3 years ago
0
Added Silent Parameter to read_smiles()
#20
parkerburchett
closed
3 years ago
2
please note occasional divergence of pysmiles' hcount vs. RDKit
#19
nbehrnd
closed
6 months ago
5
Update README.md
#18
pckroon
closed
3 years ago
0
write_smiles can create invalid SMILES when provided with chemically invalid graphs
#17
craldaz
opened
3 years ago
2
Molecular Formula and Molecular Weight
#16
liquidcarbon
opened
3 years ago
4
R/S chirality
#15
pckroon
opened
3 years ago
2
pysmiles 'Unmatched ring indices [0]'
#14
abitofalchemy
closed
2 years ago
1
Use logging module rather than print for stereo warnings
#13
pckroon
closed
4 years ago
2
could you not PRINT warnings?
#12
FFTYYY
closed
4 years ago
1
CI maintenance
#11
pckroon
closed
4 years ago
0
Will pysmiles generate the only SMILES?
#10
njzjz
closed
5 years ago
4
Stereochemistry
#9
nshervt
closed
5 years ago
2
Adjacency matrix
#8
nshervt
closed
5 years ago
1
Setup PyPI deployment
#7
pckroon
closed
5 years ago
0
Aromatics
#6
pckroon
closed
5 years ago
0
Update Readme
#5
pckroon
closed
5 years ago
0
Maintenance
#4
pckroon
closed
5 years ago
0
Hypothesis
#3
pckroon
closed
5 years ago
0
Aromatics
#2
pckroon
closed
6 years ago
1
First attempt to add coveralls
#1
pckroon
closed
6 years ago
0