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insilichem
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gaudi
GaudiMM: A modular optimization platform for molecular design
http://gaudi.readthedocs.io
GNU Lesser General Public License v3.0
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Installation problem
#31
zentyz
opened
1 year ago
5
add: parmed import for energy objective
#30
josan82
closed
4 years ago
0
add: only_probes parameter
#29
josan82
closed
4 years ago
0
add: vdw_radii as dict
#28
josan82
closed
4 years ago
0
add: vdw_radii parameter
#27
josan82
closed
4 years ago
2
add: similar individuals are discarded each gen
#26
josan82
closed
4 years ago
0
Dev torsion
#25
josan82
closed
4 years ago
0
add: target can be a molecule name
#24
josan82
closed
4 years ago
0
Update conda recipe to fix Travis
#23
jaimergp
closed
4 years ago
1
Dev smina
#22
josan82
closed
4 years ago
0
Dev vina
#21
josan82
closed
4 years ago
0
Dev vina
#20
josan82
closed
4 years ago
0
Add support for GitHub Actions CI
#19
jaimergp
opened
4 years ago
2
add: only_intermolecular parameter
#18
josan82
closed
4 years ago
0
Dev contacts
#17
josan82
closed
4 years ago
1
fix: installation issues
#16
josan82
closed
4 years ago
2
Error when running gaudi for the first time
#15
MerAle
closed
5 years ago
4
add: surrounding of rotamers is taken into account
#14
josan82
closed
4 years ago
0
v0.0.7 checklist
#13
jaimergp
opened
5 years ago
0
recipe: include drugscorex in osx
#12
jaimergp
closed
5 years ago
0
Modernize recipe [WIP]
#11
jaimergp
closed
5 years ago
0
psi4 support
#10
jaimergp
opened
5 years ago
0
Mode 'calpha' in Normal Modes gene does not work
#9
jaimergp
opened
5 years ago
0
fix: parameters of prepare ligand and receptor
#8
josan82
closed
4 years ago
11
maybe interesting scoring function to support for docking
#7
UnixJunkie
opened
5 years ago
4
Improvements in objectives.energy
#6
jaimergp
closed
2 months ago
0
Allow Chimera selection specifications
#5
jaimergp
opened
5 years ago
1
Compute map fitting [WIP]
#4
jaimergp
closed
2 months ago
0
fix: group_by residues and mass
#3
josan82
closed
5 years ago
1
Fix: torsion of planar C2-C2 N2-N2
#2
josan82
closed
6 years ago
1
Is there some doc on how to do protein-ligand docking with gaudi?
#1
UnixJunkie
closed
3 years ago
11