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OpenFreeEnergy
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kartograf
This is an package contains tools for setting up hybrid-topology FE calculations
https://kartograf.readthedocs.io/
MIT License
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Swap out from personal email
#48
IAlibay
closed
2 days ago
2
[WIP] Mapping multi chain components
#47
RiesBen
opened
1 week ago
2
Mapping multimer protein components
#46
ijpulidos
opened
1 week ago
2
Create CITATION.cff
#45
RiesBen
closed
2 weeks ago
2
fused ring atom mapping/scoring for single/hybrid topology methods
#44
JenkeScheen
opened
3 months ago
4
Update CI
#43
IAlibay
closed
1 month ago
1
[WIP] Build v1_1
#42
RiesBen
opened
4 months ago
2
Filter that disallows hybridization changes
#41
hannahbaumann
opened
4 months ago
1
problems with pip installation
#40
David-Araripe
opened
4 months ago
3
Update element_change.py
#39
RiesBen
closed
4 months ago
1
[Branch: Expanding For Multistates] - Value Error - Setting an array with a sequence (Greedy Algorithm)
#38
Nengeldir
opened
6 months ago
4
filter_atoms_h_only_h_mapped filters even mapped heavy atoms
#37
okbckim
closed
4 months ago
2
ring hybridization filter
#36
RiesBen
closed
5 months ago
2
adding hybridization change filter
#35
RiesBen
closed
7 months ago
3
Add Filter for Non-Heavy to Heavy
#34
RiesBen
closed
7 months ago
1
Make Mapper tokenizable
#33
richardjgowers
closed
7 months ago
2
Add deps to colab notebook
#32
mikemhenry
closed
8 months ago
3
include date in cache key
#31
mikemhenry
closed
8 months ago
1
Disallow mapping of rings with different hybridization
#30
hannahbaumann
closed
4 months ago
10
Update Install Instructions + May Other Fixes
#29
mikemhenry
closed
8 months ago
2
Update index.rst
#28
RiesBen
closed
8 months ago
0
Docs
#27
RiesBen
closed
8 months ago
1
Docs: Installation
#26
RiesBen
closed
8 months ago
0
MultiState Enablement
#25
RiesBen
opened
9 months ago
0
Docs: Fix Docstring search for References
#24
RiesBen
closed
8 months ago
0
Docs: write usage example/Tutorial
#23
RiesBen
closed
8 months ago
0
Docs: write section for atom Scorers
#22
RiesBen
closed
8 months ago
0
Docs: write section for atomalignments
#21
RiesBen
opened
9 months ago
0
Docs: write section for atomMapping and Filters
#20
RiesBen
closed
8 months ago
0
ring filters - make sure the bool flag does what it should!
#19
RiesBen
closed
9 months ago
0
Go over docs and improve
#18
RiesBen
closed
8 months ago
0
Refactor
#17
RiesBen
closed
9 months ago
3
Switch to OFE theme and remove redundant CSS
#16
Yoshanuikabundi
closed
11 months ago
1
Flips scores, 1.0 is good, 0.0 is bad
#15
richardjgowers
closed
11 months ago
1
add the whole_rings filter to defaults
#14
richardjgowers
closed
10 months ago
2
document filter function
#13
richardjgowers
closed
8 months ago
0
Expanding for multistates
#12
RiesBen
opened
1 year ago
8
Minor Update
#11
RiesBen
closed
1 year ago
1
Refactoring & Docs
#10
RiesBen
closed
1 year ago
2
Add filters
#9
richardjgowers
closed
1 year ago
2
stylistic fixups
#8
richardjgowers
closed
1 year ago
1
Update README.md
#7
RiesBen
closed
1 year ago
0
Update README.md
#6
RiesBen
closed
1 year ago
0
Release 0.0.3
#5
mikemhenry
closed
1 year ago
0
Add cudatoolkit shim to environment.yml
#3
mikemhenry
closed
1 year ago
3
Release Package
#2
mikemhenry
closed
1 year ago
5
TODO: Build Atom Mapper Package
#1
RiesBen
closed
1 year ago
0