carlesperez94 frag_pele issues

carlesperez94 / frag_pele

FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space

https://carlesperez94.github.io/frag_pele/

MIT License

36 stars 12 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

peleffy.utils.toolkits.ToolkitUnavailableException: The required toolkit Amber Toolkit is not available.

#70 alyferryhalo opened 1 year ago
2
Forcefield selection handled via peleffy object

#69 carlesperez94 closed 3 years ago
0
V3.1

#68 carlesperez94 closed 3 years ago
0
Frag pele

#67 croshong closed 3 years ago
1
Upgrade to prody 2.0

#66 martimunicoy opened 3 years ago
0
Devel

#65 carlesperez94 closed 3 years ago
0
Few bugs solved and constants with functional PELE version

#64 carlesperez94 closed 3 years ago
0
Template Parser now uses splits instead of indexes

#63 carlesperez94 closed 3 years ago
0
Peleffy templates

#62 carlesperez94 closed 3 years ago
0
Core contraints

#61 carlesperez94 closed 3 years ago
0
Growing options

#60 carlesperez94 closed 3 years ago
2
Improve handling of errors

#59 martimunicoy opened 3 years ago
0
about install

#58 gongxq19 closed 3 years ago
0
Mix of enantiomers when growing fragments with a chiral center

#57 carlesperez94 closed 3 years ago
1
Adapt to sidechain perturbation

#56 carlesperez94 closed 4 years ago
0
Covalent preparation

#55 carlesperez94 closed 4 years ago
0
Covalent preparation

#54 carlesperez94 closed 4 years ago
0
FragPELE covalent growing

#53 carlesperez94 closed 3 years ago
1
Setting devel to the same level of master

#52 carlesperez94 closed 4 years ago
0
FragPELE 2.2

#51 carlesperez94 closed 4 years ago
0
Bond linearized

#50 carlesperez94 closed 4 years ago
0
Devel

#49 danielSoler93 closed 4 years ago
0
Issue#45

#48 carlesperez94 closed 4 years ago
0
Issue#46

#47 danielSoler93 closed 4 years ago
2
Consecutive growing unavailable

#46 carlesperez94 closed 4 years ago
2
NoneType error with some fragments

#45 carlesperez94 closed 4 years ago
1
Refactor code FragPele improve testing&coverage

#44 danielSoler93 opened 4 years ago
0
Frarg parser refactor and github actions initialized.

#43 AlbertoSoutullo closed 4 years ago
1
Devel

#42 danielSoler93 closed 4 years ago
0
Add linking atom to the FFp linearization

#41 carlesperez94 closed 4 years ago
1
Documentation updated

#40 carlesperez94 closed 4 years ago
0
V2.1

#39 carlesperez94 closed 4 years ago
0
Growing a fragment between two cores

#38 aparente-nurix closed 4 years ago
2
Mode non-simulation and mode simulation-only

#37 carlesperez94 closed 4 years ago
1
Check of atom overlapping and small bug in clash checker solved

#36 carlesperez94 closed 4 years ago
0
Work with env variables

#35 danielSoler93 closed 4 years ago
1
New tool to add connnects: backtrackConnectivity.py

#34 carlesperez94 closed 4 years ago
0
Frag imports AdaptivePELE + Saves clustering info + backtrackFragTraj

#33 carlesperez94 closed 4 years ago
0
Connects for video

#32 carlesperez94 closed 4 years ago
1
Traceback of results

#31 carlesperez94 closed 4 years ago
1
Results reorganization for FrAG

#30 martimunicoy closed 4 years ago
1
Flag to change the links to PELE Data and Documents folders

#29 martimunicoy closed 4 years ago
1
Temporal folder for FrAG

#28 martimunicoy closed 4 years ago
1
Issue#22

#27 carlesperez94 closed 5 years ago
0
Included in the documentation

#26 carlesperez94 closed 4 years ago
1
Issue#20

#25 carlesperez94 closed 5 years ago
0
Flag to assing Data and Documents symbolic link

#24 carlesperez94 closed 4 years ago
1
Reassign output folders

#23 carlesperez94 closed 4 years ago
1
Allow creating double and triple bonds

#22 carlesperez94 closed 4 years ago
1
Issue #16 solved. Specific bonding distance incorporated

#21 carlesperez94 closed 5 years ago
0