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matteoferla
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Fragmenstein
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
MIT License
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⬆️ Bump requests from 2.31.0 to 2.32.0
#53
dependabot[bot]
opened
4 months ago
0
Victor Atom.SetProp() Error
#52
kate-fie
closed
4 months ago
2
Occassional NaN ∆G_bind but outcome no error
#51
matteoferla
closed
5 months ago
0
Make explicit that the apo template means without ligands
#50
matteoferla
opened
6 months ago
0
Bond angle errors using RDKit minimisation
#49
kate-fie
closed
6 months ago
3
Multiple possibilities of merged hits.
#48
HaotianZhangAI4Science
closed
6 months ago
3
rdkit / pandas version broken
#47
james-vincent
closed
7 months ago
1
NaN output for energy/RMSD using Wictor
#46
kate-fie
closed
7 months ago
4
No PyRosetta mode (Wictor) breaks with PLIP (no Ligand)
#45
matteoferla
closed
9 months ago
1
Choice of Victor in Laboratory not quite working
#44
kate-fie
closed
10 months ago
0
CLI laboratory place gives `NotImplentedError`
#43
matteoferla
closed
11 months ago
1
Mapping error in latest versions
#42
matteoferla
closed
1 year ago
1
⬆️ Bump scipy from 1.7.3 to 1.10.0
#41
dependabot[bot]
closed
7 months ago
0
⬆️ Bump numpy from 1.21.6 to 1.22.0
#40
dependabot[bot]
closed
7 months ago
1
Wictor (Victor w/ no PyRosetta) does not dump files
#39
matteoferla
closed
1 year ago
1
AtomicRenamer superseded by Fragmenstein
#38
noahharrison64
closed
1 year ago
1
Import failure due to nglview
#37
matteoferla
closed
6 months ago
2
Sanitisation issue
#36
matteoferla
closed
1 year ago
0
Prepare Fragmenstein for bioisosteres
#35
matteoferla
opened
1 year ago
0
Discard
#34
matteoferla
opened
1 year ago
0
PyRosetta > openMM
#33
matteoferla
opened
1 year ago
1
Minimized pdbs contain non pdb format lines at the end
#32
rsanchezgarc
opened
2 years ago
1
Continuous warning about Hs
#31
rsanchezgarc
closed
1 year ago
1
:hammer: minor fixes
#30
matteoferla
closed
2 years ago
0
Cleanup parameters
#29
matteoferla
opened
2 years ago
0
Multivictor.place API matching with Victor.place
#28
rsanchezgarc
closed
2 years ago
1
Dev issue23
#27
matteoferla
closed
2 years ago
0
Dev issue23
#26
matteoferla
closed
2 years ago
0
setup dependencies versions are not fixed
#25
rsanchezgarc
closed
2 years ago
0
Partial charges from hits
#24
matteoferla
opened
2 years ago
0
custom MCS
#23
matteoferla
closed
2 years ago
4
ligand - setting up Igor: runs for ever
#22
haroldgrosjean
closed
2 years ago
4
:truck: misc. code changes (:hammer:+:bug:+:pencil:), inc. bugfix causing merger failure
#21
matteoferla
closed
2 years ago
0
generate artificial scenarios for showcasing mergers (class ``Walton``)
#20
matteoferla
closed
2 years ago
0
Multivictor
#19
rsanchezgarc
closed
2 years ago
0
main branch tests failing
#18
rsanchezgarc
closed
2 years ago
2
:tada: merging several fixes — including :uk: to :us: "ise" -> "ize"
#17
matteoferla
closed
2 years ago
0
Rsg to merge
#16
rsanchezgarc
closed
2 years ago
0
Update README.md
#15
rsanchezgarc
closed
2 years ago
0
'Monster' object has no attribute 'joining_cutoff'
#14
rsanchezgarc
closed
2 years ago
1
place mode: full bug
#13
rsanchezgarc
closed
3 years ago
1
Small bug victor.summarise()
#12
rsanchezgarc
closed
3 years ago
0
pip install problems
#11
rsanchezgarc
closed
2 years ago
2
Tests failing
#10
rsanchezgarc
closed
3 years ago
2
:beetle: Like a total muppet I forgot to push all local commits before merging!
#9
matteoferla
closed
3 years ago
0
:truck: merging branch
#8
matteoferla
closed
3 years ago
0
AttributeError: 'Monster' object has no attribute '_absorb'
#7
rsanchezgarc
closed
2 years ago
1
Import pyrosetta within classes instead global scope
#6
rsanchezgarc
closed
2 years ago
6
bug fixed: atom.GetAtomWithIdx
#5
rsanchezgarc
closed
3 years ago
1
Problems with warheads
#4
rsanchezgarc
closed
3 years ago
1
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