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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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Chiral
#34
fgrunewald
closed
1 day ago
1
Maint
#33
fgrunewald
closed
2 days ago
0
Choice Object for fragids
#32
fgrunewald
opened
5 days ago
0
Take dialects from syntax tree strings
#31
fgrunewald
opened
6 days ago
1
Bug oders
#30
fgrunewald
closed
2 days ago
0
updated hydrogen accounting and aromaticity
#29
fgrunewald
closed
1 week ago
0
MAINT: improve error with SMILES
#28
tylerjereddy
opened
2 weeks ago
1
drawing utils
#27
fgrunewald
opened
1 month ago
1
have cg charges
#26
fgrunewald
closed
1 month ago
0
Annotations
#25
fgrunewald
closed
1 day ago
11
implement bond order syntax for CG
#24
fgrunewald
closed
1 month ago
2
support more than one % ring marker
#23
fgrunewald
closed
1 month ago
0
Rename last_all_atom
#22
fgrunewald
opened
1 month ago
0
Bigsmiles
#21
fgrunewald
opened
2 months ago
2
implement isomerism bug fixes plus tests
#20
fgrunewald
closed
1 month ago
2
install pysmiles master
#19
fgrunewald
closed
3 months ago
0
patch latest pysmiles version
#18
fgrunewald
closed
4 months ago
0
Sampler
#17
fgrunewald
closed
2 months ago
1
Multiple bonding descriptors with bond order not 1
#16
fgrunewald
closed
2 days ago
0
Hydrogen reconstruction for partial fragments
#15
fgrunewald
closed
2 days ago
0
To Do: Hydrogen accounting via bond orders
#14
fgrunewald
closed
3 days ago
6
Resolution layering
#13
fgrunewald
closed
4 months ago
4
Rings new
#12
fgrunewald
closed
4 months ago
1
clean up bond order propagation
#11
fgrunewald
opened
6 months ago
0
Make strings into raw_strings
#10
ricalessandri
closed
6 months ago
0
[4] Bug fix multlett atom
#9
fgrunewald
closed
4 months ago
1
Use raw strings in `PATTERNS`
#8
ricalessandri
closed
7 months ago
0
[3] Self cycles
#7
fgrunewald
closed
4 months ago
1
Rings but only via fragments
#6
fgrunewald
closed
2 months ago
1
[2] Aromatic fragments
#5
fgrunewald
closed
6 months ago
1
[5] Writer
#4
fgrunewald
closed
1 month ago
1
double cycles broken again
#3
fgrunewald
closed
7 months ago
0
Docs
#2
fgrunewald
opened
7 months ago
1
[1] Squash opr
#1
fgrunewald
closed
6 months ago
0