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gruenewald-lab
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CGsmiles
Coarse-Grained Smiles (CGsmiles) for representing abitrarily complex molecules using a compact line notation
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install pysmiles master
#19
fgrunewald
closed
6 days ago
0
patch latest pysmiles version
#18
fgrunewald
closed
1 month ago
0
Sampler
#17
fgrunewald
opened
1 month ago
0
Multiple bonding descriptors with bond order not 1
#16
fgrunewald
opened
1 month ago
0
Hydrogen reconstruction for partial fragments
#15
fgrunewald
opened
1 month ago
0
To Do: Hydrogen accounting via bond orders
#14
fgrunewald
opened
1 month ago
5
Resolution layering
#13
fgrunewald
closed
1 month ago
4
Rings new
#12
fgrunewald
closed
1 month ago
1
clean up bond order propagation
#11
fgrunewald
opened
3 months ago
0
Make strings into raw_strings
#10
ricalessandri
closed
3 months ago
0
[4] Bug fix multlett atom
#9
fgrunewald
closed
1 month ago
1
Use raw strings in `PATTERNS`
#8
ricalessandri
closed
3 months ago
0
[3] Self cycles
#7
fgrunewald
closed
1 month ago
1
Rings but only via fragments
#6
fgrunewald
opened
4 months ago
1
[2] Aromatic fragments
#5
fgrunewald
closed
3 months ago
1
[5] Writer
#4
fgrunewald
opened
4 months ago
0
double cycles broken again
#3
fgrunewald
closed
4 months ago
0
Docs
#2
fgrunewald
opened
4 months ago
0
[1] Squash opr
#1
fgrunewald
closed
3 months ago
0