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coleygroup
/
pyscreener
pythonic interface to virtual screening software
MIT License
85
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32
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autobox config should not have center
#49
alperyilmaz
opened
1 year ago
0
[FEATURE]: integrate fpocket (or other pocket/cavity software) to locate candidate box(es)
#48
alperyilmaz
opened
1 year ago
0
Feat/ray bump
#47
davidegraff
closed
1 year ago
0
Revert "Bump ray `1->2`"
#46
davidegraff
closed
1 year ago
0
Bump ray `1->2`
#45
davidegraff
closed
1 year ago
1
Dockerfile
#44
calum-hand
closed
2 years ago
6
fix some deprecated arguments
#43
davidegraff
closed
2 years ago
0
bug in pyscreener-1.2.1
#42
likun1212
closed
2 years ago
1
bug in pyscreener-1.2.1
#41
likun1212
closed
2 years ago
1
potential bugs in run_pyscreener_distributed_example.batch
#40
likun1212
closed
2 years ago
3
remove deprecated arguments
#39
davidegraff
closed
2 years ago
0
bug in pyscreener-1.2.0
#38
likun1212
closed
2 years ago
4
[FEATURE]: retrieve files for given molecules
#37
davidegraff
opened
2 years ago
0
Feat/packaging update
#36
davidegraff
closed
2 years ago
1
handle errors during virtual screen?
#35
likun1212
closed
2 years ago
5
fix coverage
#34
davidegraff
closed
2 years ago
0
add examples
#33
davidegraff
closed
2 years ago
0
Feat/gh templates
#32
davidegraff
closed
2 years ago
0
Iss/linting
#31
davidegraff
closed
2 years ago
0
Feat/versioning
#30
davidegraff
closed
2 years ago
0
json.decoder.JSONDecodeError
#29
yangziyi1990
closed
2 years ago
2
Fix codecov badge
#28
mikemhenry
closed
2 years ago
2
Update CI Badge
#27
mikemhenry
closed
2 years ago
1
[JOSS review] Installation Instruction Simplification
#26
mikemhenry
closed
2 years ago
3
[JOSS review] Functionality documentation - linting
#25
rvhonorato
closed
2 years ago
1
[JOSS review] Community guidelines
#24
rvhonorato
closed
2 years ago
1
[JOSS review] Example usage
#23
rvhonorato
closed
2 years ago
1
[JOSS review] Criptic error running example
#22
rvhonorato
closed
2 years ago
3
[JOSS review] Installation instructions
#21
rvhonorato
closed
2 years ago
4
How to cite Pyscreener?
#20
rafalbachorz
closed
2 years ago
1
Failed to install pdbfixer
#19
albertma-evotec
closed
2 years ago
2
Data transfer
#18
mburlage
opened
2 years ago
2
Joss paper
#17
davidegraff
opened
2 years ago
1
pdbfixer missing from requirements
#16
agamemnonc
closed
2 years ago
1
fixes related to passing the ligand as externally prepared file
#15
rafalbachorz
closed
2 years ago
0
Iss/entry points hotfix
#14
davidegraff
closed
3 years ago
1
Feature/entry point scripts
#13
davidegraff
closed
3 years ago
1
Feature/smiles input lig supply
#12
davidegraff
closed
3 years ago
1
Refactor
#11
davidegraff
closed
3 years ago
0
Iss/versioning
#10
davidegraff
closed
3 years ago
0
Problem with ray (This function was not imported properly.)
#9
rafalbachorz
closed
3 years ago
13
Question about running error
#8
rebirthjin
closed
3 years ago
4
running time
#7
futianfan
closed
3 years ago
4
pool variable issue
#6
futianfan
closed
3 years ago
1
Pool variable
#5
mehmettan
closed
3 years ago
2
Error during docking
#4
futianfan
closed
3 years ago
1
Examples about how to use the docking oracle.
#3
futianfan
closed
3 years ago
0
Missing dependency: configargparse
#2
rafalbachorz
closed
3 years ago
1
testing
#1
davidegraff
closed
3 years ago
0