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OpenFreeEnergy
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kartograf
This package contains tools for setting up hybrid-topology FE calculations
https://kartograf.readthedocs.io/
MIT License
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Change hydrogen on hydrogen mapping default to True
#69
jthorton
opened
1 day ago
1
Add more documentation on filtering order and default filters
#68
jthorton
opened
2 days ago
0
Make atom and ring hybridization filters consistent
#67
jthorton
opened
5 days ago
0
Minor Docs clean up
#66
jthorton
closed
3 days ago
1
Fix ring hybridization filter
#65
jthorton
closed
5 days ago
3
Change optional filter ordering
#64
jthorton
closed
2 days ago
1
Add release notes/changelog
#63
jthorton
opened
1 week ago
0
`filter_hybridization_rings` fails on non-ring atoms
#62
jthorton
closed
5 days ago
2
The ordering of filters can give broken ring mappings
#61
jthorton
closed
2 days ago
0
Review docstrings and type hints
#60
jthorton
opened
1 week ago
0
Review default settings for filters
#59
IAlibay
opened
1 week ago
2
Clean up links in docs
#58
jthorton
closed
3 days ago
0
Switch to cdist in the distance matrix calculation
#57
jthorton
opened
2 weeks ago
0
Fix fused ring mappings
#56
jthorton
closed
1 week ago
6
Review existence of atom_mapping_scorer for 2.0
#55
IAlibay
opened
2 weeks ago
0
Remove not tested scorer
#54
RiesBen
closed
2 weeks ago
6
Fix codecov action conditional
#53
IAlibay
closed
1 month ago
1
Expanding test cases
#52
ijpulidos
opened
1 month ago
1
Clarify warnings when mappings cannot be found
#51
IAlibay
opened
2 months ago
0
Swap out from personal email
#48
IAlibay
closed
2 months ago
2
Mapping multi chain components
#47
RiesBen
opened
2 months ago
7
Mapping multimer protein components
#46
ijpulidos
opened
3 months ago
3
Create CITATION.cff
#45
RiesBen
closed
3 months ago
2
fused ring atom mapping/scoring for single/hybrid topology methods
#44
JenkeScheen
closed
1 week ago
4
Update CI
#43
IAlibay
closed
4 months ago
1
Remove untested Scorer.
#42
RiesBen
closed
1 month ago
2
Filter that disallows hybridization changes
#41
hannahbaumann
closed
2 months ago
2
problems with pip installation
#40
David-Araripe
closed
2 months ago
4
Update element_change.py
#39
RiesBen
closed
7 months ago
1
[Branch: Expanding For Multistates] - Value Error - Setting an array with a sequence (Greedy Algorithm)
#38
Nengeldir
opened
8 months ago
4
filter_atoms_h_only_h_mapped filters even mapped heavy atoms
#37
okbckim
closed
7 months ago
2
ring hybridization filter
#36
RiesBen
closed
7 months ago
2
adding hybridization change filter
#35
RiesBen
closed
9 months ago
3
Add Filter for Non-Heavy to Heavy
#34
RiesBen
closed
9 months ago
1
Make Mapper tokenizable
#33
richardjgowers
closed
10 months ago
2
Add deps to colab notebook
#32
mikemhenry
closed
10 months ago
3
include date in cache key
#31
mikemhenry
closed
10 months ago
1
Disallow mapping of rings with different hybridization
#30
hannahbaumann
closed
7 months ago
10
Update Install Instructions + May Other Fixes
#29
mikemhenry
closed
11 months ago
2
Update index.rst
#28
RiesBen
closed
11 months ago
0
Docs
#27
RiesBen
closed
11 months ago
1
Docs: Installation
#26
RiesBen
closed
11 months ago
0
MultiState Enablement
#25
RiesBen
opened
1 year ago
0
Docs: Fix Docstring search for References
#24
RiesBen
closed
11 months ago
0
Docs: write usage example/Tutorial
#23
RiesBen
closed
11 months ago
0
Docs: write section for atom Scorers
#22
RiesBen
closed
11 months ago
0
Docs: write section for atomalignments
#21
RiesBen
opened
1 year ago
0
Docs: write section for atomMapping and Filters
#20
RiesBen
closed
11 months ago
0
ring filters - make sure the bool flag does what it should!
#19
RiesBen
closed
1 year ago
0
Go over docs and improve
#18
RiesBen
closed
11 months ago
0
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