issues
search
akiyamalab
/
restretto
REstretto (REuse of sub-STRuctures as an Effective Technique for protein-ligand docking TOol): An virtual screening-oriented protein-ligand docking tool with reuse of fragments
MIT License
7
stars
3
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
静的リンクによる実行可能ファイルの作成
#29
keisuke-yanagisawa
closed
1 month ago
1
孤立原子統合のアルゴリズム変更
#28
smzmsys
opened
1 month ago
3
環の中にあるかをfragdock::Bondに記録
#27
smzmsys
closed
1 month ago
5
環の中にあるかをfragdock::Bondに記録させるべき
#26
keisuke-yanagisawa
opened
2 months ago
1
DecomposeMolecule関数の追加実装
#25
smzmsys
closed
1 month ago
6
add compound_decomposition task
#24
smzmsys
closed
5 months ago
6
Enable to use larger atom grids
#23
keisuke-yanagisawa
opened
6 months ago
0
log file path of atomgrid-gen
#22
keisuke-yanagisawa
opened
8 months ago
0
Parameterization
#21
keisuke-yanagisawa
closed
6 months ago
1
Bugfix RMSD calculation
#20
smzmsys
closed
9 months ago
3
Minimum RMSD does not work
#19
keisuke-yanagisawa
closed
9 months ago
1
local optimization を 行わないオプション
#18
keisuke-yanagisawa
closed
9 months ago
1
Not to modify the bond orders of output compounds
#17
keisuke-yanagisawa
closed
9 months ago
0
Delete charge if atom is *
#16
smzmsys
closed
9 months ago
3
The Urgent Code Request for Your Paper named “Large-Scale Membrane Permeability Prediction of Cyclic Peptides Crossing a Lipid Bilayer Based on Enhanced Sampling Molecular Dynamics Simulations”
#15
caolujing
closed
9 months ago
1
Fix: error message when opening config file failed
#14
smzmsys
closed
10 months ago
1
Error message when the config file is not found is wrong
#13
keisuke-yanagisawa
closed
10 months ago
3
testdata directory
#12
JudeBetow
opened
10 months ago
6
Optimization should be done by (intra + inter) energy, not inter energy only
#11
keisuke-yanagisawa
closed
11 months ago
4
Docking score must be written in output SDF file
#10
keisuke-yanagisawa
closed
11 months ago
1
Treating IntraEnergy wrongly
#9
keisuke-yanagisawa
opened
11 months ago
1
Add multiple output function (with reference to RMSD)
#8
smzmsys
closed
11 months ago
8
Explicit error message is needed if output / log files cannot be created
#7
keisuke-yanagisawa
opened
1 year ago
0
Amide bonds should be classified as non-rotatable bonds
#6
keisuke-yanagisawa
opened
1 year ago
0
Refactoring yanagisawa
#5
keisuke-yanagisawa
closed
1 year ago
0
update publication
#4
keisuke-yanagisawa
opened
1 year ago
0
docker on vscode
#3
keisuke-yanagisawa
closed
2 years ago
0
Update the README.md
#2
keisuke-yanagisawa
opened
4 years ago
1
Commit codes for publication
#1
keisuke-yanagisawa
closed
2 years ago
0