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forlilab
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waterkit
Tool to predict water molecules placement and energy in ligand binding sites
GNU General Public License v3.0
22
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Placing water with predicted .dx files only?
#19
johnnytam100
opened
1 week ago
2
Working directly with parm7 and coordinate files
#18
amin-sagar
opened
1 month ago
7
documentation on output files from waterkit
#17
blakemertz
closed
1 month ago
2
numpy bool call throws exception for identification of hydration sites
#16
blakemertz
opened
1 month ago
1
Receptor preparation falied
#15
khairbux2023
opened
2 months ago
1
wk_minimize_trajectory.py fails: kcal not accepted unit by openmm
#14
blakemertz
closed
1 month ago
4
failed steps in receptor preparation; documentation on receptor prep?
#13
blakemertz
closed
4 months ago
2
python 3.12 breaks waterkit
#12
blakemertz
closed
4 months ago
1
Receptor preparation
#11
guzh970630
opened
6 months ago
0
use in docking or virtual screening
#10
agoliaei
opened
8 months ago
0
cutoff of desolvation free energy for a favorable hydration site?
#9
zhentg
opened
10 months ago
2
How to calculate the dG, dH, dS and density all the hydration sites?
#8
zhentg
closed
10 months ago
2
Is Waterkit suitable for ligand bound system?
#7
zhentg
opened
10 months ago
4
keep HIS in input states (e.g. HID stays HID)
#6
diogomart
closed
1 year ago
0
Issue creating pdbqt file with ligand bound system
#5
MKCarter
closed
10 months ago
13
run_waterkit.py failed
#4
xiedq
closed
10 months ago
1
wk_prepare_receptor.py failed
#3
zhentg
closed
10 months ago
2
ad_map attribute
#2
nkamerlin
closed
1 year ago
1
Installation issues
#1
zhentg
closed
1 year ago
8