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forlilab
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Ringtail
Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
GNU Lesser General Public License v2.1
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Molecule name missing
#50
diogomart
closed
2 weeks ago
5
Raise error, exit, or return 0 poses, instead of automatically ignoring interaction that doesn't exist
#49
diogomart
closed
3 weeks ago
1
Problem with a union of interaction combinations (max_miss>0) and energies in result output
#48
maylinnp
closed
2 weeks ago
1
Problem with a union of interaction combinations (max_miss>0) and ligand counting
#47
maylinnp
closed
3 weeks ago
1
Problem with bookmark_name for write_molecule_sdfs
#46
maylinnp
closed
3 weeks ago
1
Finalizing write takes increasingly longer time with consecutive writes
#45
diogomart
closed
4 weeks ago
1
When standard output says "N files written to database. " actually there were (N+1) files written to database
#44
rwxayheee
closed
1 month ago
1
`too many columns on Interaction_bitvectors` when trying to write .db from docking outputs
#43
rwxayheee
closed
4 weeks ago
5
Filters in pytest `test_similar_ligands_mfpt` and `test_similar_ligands_interaction` Failed on certain platforms
#42
rwxayheee
closed
1 month ago
1
Problem with a union of interaction combinations (`max_miss`>0): bookmark_name for `write_molecule_sdfs`, ligand counting, and energies in result output
#41
rwxayheee
closed
3 weeks ago
3
Check if bookmark exists before `RingtailCore.write_molecule_sdfs`
#40
rwxayheee
closed
1 month ago
1
api_dev_X into api_dev
#39
maylinnp
closed
2 months ago
0
Grid spacing is zero
#38
allisonbarkdull
closed
3 months ago
1
Feature request: Modules for AUC, BEDROC and EF
#37
eunos-1128
closed
3 months ago
5
Bug fixing duplicate handling and internal consistency in table ids
#36
maylinnp
closed
2 months ago
2
Cluster size not extracted from dlg
#35
alfredoq
closed
4 months ago
7
remove method RingtailCore.set_logger_level()
#34
diogomart
closed
4 months ago
0
Read vina string
#33
maylinnp
closed
5 months ago
0
Ringtailcore problem
#32
agusgrich
closed
7 months ago
0
swapped depreceated pkg for new version mngr
#31
maylinnp
closed
9 months ago
0
Filters -mfpc -ifpc do not pass any ligands
#30
LeThucMinhChau
closed
5 months ago
1
Writting sdf files using python scripts
#29
alfredoq
closed
9 months ago
7
Error occurred while writing SDF from RDKit Mol
#28
LeThucMinhChau
closed
7 months ago
7
Clustering on an existing bookmark doesn't do anything
#27
mattholc
closed
5 months ago
1
Deprecation warning from pkg_resources
#26
althea-hansel
closed
9 months ago
0
Ligand interaction export option
#25
althea-hansel
closed
4 weeks ago
2
Sdf writing features
#24
mattholc
closed
1 month ago
3
Error occured while writing database
#23
mallanos
closed
1 year ago
1
Interactive pose visualization with interaction-distance clusterin
#22
mattholc
opened
1 year ago
0
bookmark names cannot start with number
#21
althea-hansel
closed
1 year ago
1
Prep v1.1
#20
althea-hansel
closed
11 months ago
0
Prep v1.1
#19
althea-hansel
closed
1 year ago
0
Prep v1.1
#18
althea-hansel
closed
1 year ago
0
Prep v1.1
#17
althea-hansel
closed
1 year ago
0
Prep v1.1
#16
althea-hansel
closed
1 year ago
0
Prep v1.1
#15
althea-hansel
closed
1 year ago
0
- fix bug in SDF writing from max_miss union
#14
althea-hansel
closed
1 year ago
0
Develop2.0
#13
althea-hansel
closed
1 year ago
0
Merge develop branch into GUI branch
#12
althea-hansel
closed
1 year ago
0
Extract pdb receptor file from database
#11
agusgrich
closed
1 year ago
2
Api refactor
#10
althea-hansel
closed
1 year ago
1
No reset on Absolute Energy and Ligand efficiency filters
#9
nbruciaferri
closed
1 year ago
1
Chemicalite
#8
diogomart
closed
1 year ago
0
Salt bridge distanced-based screeening
#7
eneas77
closed
1 year ago
2
Update readme with PyPi installation info
#6
althea-hansel
closed
1 year ago
0
Merge into main for release
#5
althea-hansel
closed
1 year ago
0
Vina flexres parse
#4
diogomart
closed
1 year ago
0
Merge dev to main
#3
althea-hansel
closed
2 years ago
0
Merge dev to main
#2
althea-hansel
closed
2 years ago
0
fix iteration range over sorted poses
#1
diogomart
closed
2 years ago
0
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