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biotite-dev
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hydride
Adding hydrogens to molecular models
https://hydride.biotite-python.org/
BSD 3-Clause "New" or "Revised" License
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How to deal with the system containing metals?
#24
0ut0fcontrol
opened
3 days ago
2
Feature Request: Return n_iterations from relax_hydrogen
#23
ncoish
opened
6 days ago
1
Peptide bond is not detected
#22
dargen3
closed
1 day ago
2
Make functionalities insensitive to the capitalization of element names
#21
padix-key
closed
3 weeks ago
0
Fragments are not matched if elements are not upper case
#20
padix-key
closed
3 weeks ago
5
Problem with selenocysteine
#19
dargen3
closed
4 weeks ago
4
"Missing atom fragment" warning for atoms/fragments that are listed in the chemical component dictionary.
#18
dargen3
closed
1 month ago
2
Suggestion for a better way to protonate ligands.
#17
dargen3
opened
1 month ago
4
Read bonds from CIF/BCIF file
#16
padix-key
closed
1 month ago
0
Ensure no duplicate atom names are given
#15
padix-key
closed
1 month ago
0
Incorrect addition of extra hydrogen
#14
dargen3
closed
1 month ago
1
Update dependency versions
#13
padix-key
closed
2 months ago
0
Two hydrogen atoms with the same atom name appear in the same residue
#12
padix-key
closed
1 month ago
6
Use JAX for relaxation
#11
padix-key
opened
4 months ago
0
Update package to newest Python and Biotite versions
#10
padix-key
closed
4 months ago
0
installation failure
#9
lxm1117
closed
4 months ago
1
Expect that unknown bond types are single bonds
#8
padix-key
closed
4 months ago
0
Clarifiy note about protonation estimation
#7
padix-key
closed
1 year ago
0
Wrong hydrogen atoms placed with ACE group
#6
JoStoe
closed
1 year ago
5
Adapt to API changes in Biotite
#5
padix-key
closed
1 year ago
0
Revamp of Hydride
#4
padix-key
closed
3 years ago
0
Functionality for relaxation of rotatable hydrogen positions
#3
JacobAnter
closed
3 years ago
1
Refinement of functionality for initial placement of hydrogen atoms
#2
JacobAnter
closed
3 years ago
0
Adding functionality for initial placement of hydrogen atoms
#1
JacobAnter
closed
3 years ago
0