-
resolution < 0.8, X-ray or Neutron data structure
-
remove all but protein(remove all the H/D)
-
remove alternative confromations
-
add H using ReadySet
-
place into a box
-
split into fragments
Note: any fragment contain missing atoms amino acid will be discard
-
add capping H
-
validate each fragment
-
calculate charge
-
write out PDB file with fragment and charge in its REMARK
forked from yanting0928/qr-work
-
Notifications
You must be signed in to change notification settings - Fork 0
qrefine/qr-work
Folders and files
Name | Name | Last commit message | Last commit date | |
---|---|---|---|---|
Repository files navigation
About
No description, website, or topics provided.
Resources
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published
Languages
- Python 100.0%