carlesperez94/frag_pele issues and pull requests

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

Issue - State: open - Opened by alyferryhalo over 1 year ago - 2 comments

#69 - Forcefield selection handled via peleffy object

Pull Request - State: closed - Opened by carlesperez94 about 3 years ago

#68 - V3.1

Pull Request - State: closed - Opened by carlesperez94 about 3 years ago

#67 - Frag pele

Issue - State: closed - Opened by croshong over 3 years ago - 1 comment

#66 - Upgrade to prody 2.0

Issue - State: open - Opened by martimunicoy over 3 years ago

#65 - Devel

Pull Request - State: closed - Opened by carlesperez94 over 3 years ago

#64 - Few bugs solved and constants with functional PELE version

Pull Request - State: closed - Opened by carlesperez94 over 3 years ago

#63 - Template Parser now uses splits instead of indexes

Pull Request - State: closed - Opened by carlesperez94 over 3 years ago

#62 - Peleffy templates

Pull Request - State: closed - Opened by carlesperez94 over 3 years ago

#61 - Core contraints

Pull Request - State: closed - Opened by carlesperez94 over 3 years ago

#60 - Growing options

Pull Request - State: closed - Opened by carlesperez94 over 3 years ago - 2 comments

#59 - Improve handling of errors

Issue - State: open - Opened by martimunicoy over 3 years ago

#58 - about install

Issue - State: closed - Opened by gongxq19 almost 4 years ago

#57 - Mix of enantiomers when growing fragments with a chiral center

Issue - State: closed - Opened by carlesperez94 almost 4 years ago - 1 comment
Labels: bug

#56 - Adapt to sidechain perturbation

Pull Request - State: closed - Opened by carlesperez94 about 4 years ago

#55 - Covalent preparation

Pull Request - State: closed - Opened by carlesperez94 about 4 years ago

#54 - Covalent preparation

Pull Request - State: closed - Opened by carlesperez94 about 4 years ago
Labels: enhancement

#53 - FragPELE covalent growing

Issue - State: closed - Opened by carlesperez94 about 4 years ago - 1 comment
Labels: enhancement

#52 - Setting devel to the same level of master

Pull Request - State: closed - Opened by carlesperez94 about 4 years ago

#51 - FragPELE 2.2

Pull Request - State: closed - Opened by carlesperez94 over 4 years ago

#50 - Bond linearized

Pull Request - State: closed - Opened by carlesperez94 over 4 years ago

#49 - Devel

Pull Request - State: closed - Opened by danielSoler93 over 4 years ago

#48 - Issue#45

Pull Request - State: closed - Opened by carlesperez94 over 4 years ago
Labels: bug

#47 - Issue#46

Pull Request - State: closed - Opened by danielSoler93 over 4 years ago - 2 comments
Labels: bug

#46 - Consecutive growing unavailable

Issue - State: closed - Opened by carlesperez94 over 4 years ago - 2 comments
Labels: bug

#45 - NoneType error with some fragments

Issue - State: closed - Opened by carlesperez94 over 4 years ago - 1 comment
Labels: bug

#44 - Refactor code FragPele improve testing&coverage

Issue - State: open - Opened by danielSoler93 over 4 years ago
Labels: enhancement

#43 - Frarg parser refactor and github actions initialized.

Pull Request - State: closed - Opened by AlbertoSoutullo over 4 years ago - 1 comment

#42 - Devel

Pull Request - State: closed - Opened by danielSoler93 over 4 years ago

#41 - Add linking atom to the FFp linearization

Issue - State: closed - Opened by carlesperez94 over 4 years ago - 1 comment
Labels: enhancement

#40 - Documentation updated

Pull Request - State: closed - Opened by carlesperez94 over 4 years ago

#39 - V2.1

Pull Request - State: closed - Opened by carlesperez94 over 4 years ago

#38 - Growing a fragment between two cores

Issue - State: closed - Opened by aparente-nurix over 4 years ago - 2 comments

#37 - Mode non-simulation and mode simulation-only

Issue - State: closed - Opened by carlesperez94 over 4 years ago - 1 comment
Labels: enhancement

#36 - Check of atom overlapping and small bug in clash checker solved

Pull Request - State: closed - Opened by carlesperez94 over 4 years ago

#35 - Work with env variables

Issue - State: closed - Opened by danielSoler93 almost 5 years ago - 1 comment
Labels: enhancement

#34 - New tool to add connnects: backtrackConnectivity.py

Pull Request - State: closed - Opened by carlesperez94 almost 5 years ago
Labels: enhancement

#33 - Frag imports AdaptivePELE + Saves clustering info + backtrackFragTraj

Pull Request - State: closed - Opened by carlesperez94 almost 5 years ago

#32 - Connects for video

Issue - State: closed - Opened by carlesperez94 almost 5 years ago - 1 comment
Labels: enhancement

#31 - Traceback of results

Issue - State: closed - Opened by carlesperez94 almost 5 years ago - 1 comment
Labels: enhancement

#30 - Results reorganization for FrAG

Issue - State: closed - Opened by martimunicoy almost 5 years ago - 1 comment
Labels: enhancement

#29 - Flag to change the links to PELE Data and Documents folders

Issue - State: closed - Opened by martimunicoy almost 5 years ago - 1 comment
Labels: enhancement

#28 - Temporal folder for FrAG

Issue - State: closed - Opened by martimunicoy almost 5 years ago - 1 comment
Labels: enhancement

#27 - Issue#22

Pull Request - State: closed - Opened by carlesperez94 almost 5 years ago

#26 - Included in the documentation

Issue - State: closed - Opened by carlesperez94 almost 5 years ago - 1 comment
Labels: enhancement

#25 - Issue#20

Pull Request - State: closed - Opened by carlesperez94 almost 5 years ago
Labels: enhancement

#24 - Flag to assing Data and Documents symbolic link

Issue - State: closed - Opened by carlesperez94 almost 5 years ago - 1 comment
Labels: enhancement

#23 - Reassign output folders

Issue - State: closed - Opened by carlesperez94 almost 5 years ago - 1 comment
Labels: enhancement

#22 - Allow creating double and triple bonds

Issue - State: closed - Opened by carlesperez94 almost 5 years ago - 1 comment
Labels: enhancement

#21 - Issue #16 solved. Specific bonding distance incorporated

Pull Request - State: closed - Opened by carlesperez94 almost 5 years ago

#20 - Growing into heavy atoms instead of hydrogens

Issue - State: closed - Opened by carlesperez94 almost 5 years ago - 1 comment
Labels: enhancement

#19 - Clustering on output

Issue - State: closed - Opened by danielSoler93 about 5 years ago - 1 comment
Labels: enhancement

#18 - Explorative mode

Issue - State: closed - Opened by carlesperez94 about 5 years ago - 1 comment
Labels: enhancement

#17 - Ignoring the selection of an specific H

Issue - State: closed - Opened by carlesperez94 about 5 years ago - 1 comment
Labels: bug

#16 - Error when generating template. Fix H-C distance creates incorrect bonds

Issue - State: closed - Opened by carlesperez94 about 5 years ago - 1 comment
Labels: bug

#15 - Frag pele + water pele

Issue - State: closed - Opened by danielSoler93 about 5 years ago - 1 comment
Labels: enhancement

#14 - Would it be feasible to grow peptides to emulate mutations?

Issue - State: closed - Opened by danielSoler93 about 5 years ago - 1 comment
Labels: enhancement

#13 - Asses fragments with ML

Issue - State: open - Opened by danielSoler93 about 5 years ago
Labels: enhancement

#12 - When changing seed, simulation does not accept first steps

Issue - State: closed - Opened by danielSoler93 about 5 years ago
Labels: bug

#11 - When growing radical in terminal amide, this one gets to cis

Issue - State: closed - Opened by danielSoler93 about 5 years ago - 1 comment
Labels: bug

#10 - Clash threshold should be an argument

Issue - State: closed - Opened by carlesperez94 about 5 years ago - 1 comment

#9 - Duplicated atom names

Issue - State: closed - Opened by carlesperez94 about 5 years ago - 1 comment

#8 - Develop

Pull Request - State: closed - Opened by danielSoler93 over 5 years ago

#7 - Develop

Pull Request - State: closed - Opened by carlesperez94 over 5 years ago

#6 - Updating devel to same level as master

Pull Request - State: closed - Opened by danielSoler93 over 5 years ago

#5 - Create LICENSE

Pull Request - State: closed - Opened by carlesperez94 almost 6 years ago

#4 - Dani Proposed changes

Pull Request - State: closed - Opened by danielSoler93 about 6 years ago

#3 - PLOPROT&loggingCONF

Issue - State: closed - Opened by danielSoler93 over 6 years ago - 1 comment

#2 - LICENSE

Issue - State: closed - Opened by danielSoler93 over 6 years ago - 1 comment

#1 - Fix grow for pele

Pull Request - State: closed - Opened by carlesperez94 over 6 years ago

GitHub / carlesperez94/frag_pele issues and pull requests