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pckroon
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pysmiles
A lightweight python-only library for reading and writing SMILES strings
Apache License 2.0
149
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21
forks
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CIS/TRANS for consecutive double bonds
#50
fgrunewald
opened
3 days ago
1
Split off a base parser from read_smiles
#49
pckroon
opened
1 week ago
0
Redo the aromaticity algorithm (again) and simplify API by removing mark_aromatic_nodes/edges
#48
pckroon
closed
1 month ago
2
Hypothesis overhaul
#47
pckroon
closed
1 week ago
0
Add pysmiles to conda-forge
#46
TimoSommer
closed
3 months ago
4
EZ Isomerism and R/S chirality continued
#45
pckroon
closed
2 months ago
1
Make read_smiles complain when valences are wrong
#44
pckroon
closed
4 months ago
1
Treasure Hunt
#43
fgrunewald
closed
5 months ago
1
Use charges for determining valence
#42
pckroon
closed
6 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
4 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
10 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
4 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
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