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MobleyLab
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Lomap
Alchemical mutation scoring map
MIT License
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Adds message pointing to OpenFreeEnergy for future issues/PRs
#57
dwhswenson
closed
2 years ago
0
WIP: Libraryfy Lomap
#56
richardjgowers
closed
2 years ago
8
Update changelog and change branch default
#55
davidlmobley
closed
2 years ago
0
Merge Michel lab/Cresset changes into LOMAP
#54
davidlmobley
closed
2 years ago
21
How to plot the graph?
#53
kexul
closed
3 years ago
0
[WIP] Refactoring
#52
nividic
closed
2 years ago
7
[WIP] Lomap Refactoring
#51
nividic
closed
2 years ago
6
Developper guide as a wiki page?
#50
ppxasjsm
closed
2 years ago
5
Documentation
#49
ppxasjsm
closed
2 years ago
1
Feat pytest
#48
ppxasjsm
closed
5 years ago
7
Wishlist
#47
ppxasjsm
closed
2 years ago
2
Issues with current perturbation map generation
#46
ppxasjsm
closed
2 years ago
4
Colouring code for connecting compounds in FEP
#45
achantzis
closed
2 years ago
7
MCS test fails with most recent version of rdkit
#44
ppxasjsm
closed
2 years ago
2
can't read reference graph pickle
#43
ppxasjsm
closed
5 years ago
1
Problem specifying the hub molecule
#42
achantzis
closed
2 years ago
6
Confusion about example output
#41
ppxasjsm
closed
2 years ago
2
Finish getting `dev` branch up to speed and merged into master
#40
davidlmobley
closed
2 years ago
1
Enhacement questions
#39
ppxasjsm
closed
2 years ago
14
Update README.md
#38
ppxasjsm
closed
5 years ago
0
graph visualisation issues
#37
ppxasjsm
closed
2 years ago
3
Installing lomap via mobleylab conda channel
#36
ppxasjsm
closed
2 years ago
10
Output problems for example.py and import problems for dbmol.py
#35
qfyu
closed
2 years ago
12
change the code and test code to be compatible with networkx 2.0
#34
shuail
closed
5 years ago
13
Error in installing Lomap with networkx 2/fix networkx 2 compatibility
#33
skfegan
closed
2 years ago
10
Add a fast graphing option
#32
shuail
closed
6 years ago
1
Add a fingerprint similarity option to calculate the structure similarity
#31
shuail
closed
6 years ago
1
Change the code to be compatible with networkx 2.0
#30
shuail
closed
2 years ago
0
change the total charge comparison threshold
#29
shuail
closed
6 years ago
0
Merge the changes in stx-shuai branch to the main LOMAP branch
#28
shuail
closed
6 years ago
13
[WIP] testing graphviz
#27
nividic
closed
6 years ago
0
rdkit cannot kekulize mol to remvoe hydrogens
#26
shuail
closed
2 years ago
12
Include substantial test set, output graphics
#25
davidlmobley
closed
2 years ago
1
output pickle files containing DBMolecules database with graph info
#24
shuail
closed
6 years ago
1
add the function to layout infomation (filename, score, conectivity) in txt files
#23
shuail
closed
6 years ago
1
add the radial option in graphing
#22
shuail
closed
6 years ago
1
improve the drawing function to layout the 2D structure
#21
shuail
closed
6 years ago
1
change the max_mol_size in graph layout
#20
shuail
closed
6 years ago
1
Total charge comparison threshold
#19
shuail
closed
6 years ago
9
Add option for alternate graph planning algorithm; modifications to scoring and visualization
#18
shuail
closed
6 years ago
14
Update documentation for output of mapping info; handling of different charges
#17
davidlmobley
closed
2 years ago
0
Update to MIT license.
#16
davidlmobley
closed
7 years ago
0
Re-license under MIT
#15
davidlmobley
closed
7 years ago
3
Allow use of coordinates to select MCSS matching when desired
#14
davidlmobley
closed
2 years ago
8
Handle chirality
#13
davidlmobley
closed
2 years ago
5
Update to not pin to specific PyQt4 versions
#12
davidlmobley
closed
5 years ago
4
Network figure can have bad resolution
#11
cgorgulla
closed
7 years ago
5
Allowing different charges in the network graph
#10
cgorgulla
closed
7 years ago
3
MCS atom mappings and hydrogens
#9
cgorgulla
closed
7 years ago
10
Discuss support of rule sets and future handling of rules
#8
halx
closed
2 years ago
16
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