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Tonylac77/issue10 #52

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merged 19 commits into from
Jul 7, 2024
Merged

Tonylac77/issue10 #52

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e844962
remove terminal output
Tonylac77 Jul 5, 2024
168433a
add FABind docking
Tonylac77 Jul 5, 2024
316113c
create separate environment for FABind
Tonylac77 Jul 5, 2024
6051970
chore: Add FABind docking and Censible scoring function
Tonylac77 Jul 5, 2024
48cf2ba
add PANTHER docking method
Tonylac77 Jul 6, 2024
eca8f10
add panther default config
Tonylac77 Jul 6, 2024
b1d05f6
create panther environment in setup
Tonylac77 Jul 6, 2024
a4e8238
chore: Add SHAEP to software
Tonylac77 Jul 6, 2024
cea3219
add panther to software folder
Tonylac77 Jul 6, 2024
3d50fa0
add check for shaep file
Tonylac77 Jul 6, 2024
792c6aa
add PANTHER and FABIND warnings
Tonylac77 Jul 6, 2024
72d66c7
Add PANTHER rescoring
Tonylac77 Jul 6, 2024
e564443
fix print statements
Tonylac77 Jul 7, 2024
9749b61
add Genscore
Tonylac77 Jul 7, 2024
cf84aa3
formatting and imports
Tonylac77 Jul 7, 2024
c7c6f58
add GenScore
Tonylac77 Jul 7, 2024
c26c787
add dependencies for PLANTAIN and env for GenScore
Tonylac77 Jul 7, 2024
a4e9e2f
chore: Remove unused subprojects
Tonylac77 Jul 7, 2024
721a2e1
Add FABind, PLANTAIN, and GenScore to software folder
Tonylac77 Jul 7, 2024
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chore: Add SHAEP to software
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@Tonylac77
Tonylac77 committed Jul 6, 2024
commit a4e8238727305e494948519be2c629813dce279d
1 change: 1 addition & 0 deletions .gitignore
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Expand Up @@ -198,3 +198,4 @@ software/DLIGAND2/
software/LinF9
software/censible/
tests/test_files/fabind_test/
software/shaep