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demianriccardi
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p5-HackaMol
Object-Oriented Perl 5, Moose Library for Molecular Hacking
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Fix markup in README
#54
jwilk
closed
5 years ago
1
centered vector script
#53
demianriccardi
opened
5 years ago
0
Added minimum perl version as suggested by CPANTS.
#52
manwar
closed
5 years ago
0
Added missing prereq namespace::autoclean as reported by CPANTS.
#51
manwar
closed
6 years ago
1
uc(chain) is not correct. See 5afi
#50
demianriccardi
closed
6 years ago
0
System, universe, Mol_Coll or ... new class for collections of molecules
#49
dmr3
closed
6 years ago
0
adjust api for printing
#48
dmr3
closed
6 years ago
1
Wish: add MMTF format for pdb read/write
#47
demianriccardi
closed
6 years ago
0
Wish: tied DCDs for easy analysis
#46
demianriccardi
closed
6 years ago
1
add support for renames with digits
#45
demianriccardi
closed
7 years ago
1
four-letter resnames write faulty PDBs
#44
demianriccardi
closed
7 years ago
0
select_group method gives warnings on mixed type attrs (number/letter)
#43
demianriccardi
closed
6 years ago
0
FileFetch Role failures are related to https for file downloads
#42
demianriccardi
closed
6 years ago
0
Improve grouping with selection
#41
demianriccardi
closed
6 years ago
2
Ability to read different configurations into separate molecules
#40
demianriccardi
opened
7 years ago
1
Should we shift from OO to optional function exports in HackaMol.pm?
#39
dmr3
closed
6 years ago
2
FileFetchRole test is failing with file not found
#38
dmr3
closed
6 years ago
0
pull pdb stuff from filefetchrole into its own Role HackaMol-Roles
#37
demianriccardi
closed
5 years ago
1
Separate some core roles into their on repos
#36
demianriccardi
closed
8 years ago
2
Selections are needed
#35
demianriccardi
closed
8 years ago
1
pdb reader for common pdbs (no entry in col 78)
#34
demianriccardi
closed
8 years ago
0
Coerce HackaMol::Molecule into HackaMol::AtomGroup when pushed onto group
#33
demianriccardi
closed
8 years ago
1
HackaMol::Atom->new(coords=>[$mol->COM]);
#32
demianriccardi
closed
6 years ago
0
print all coordinates into one file
#31
demianriccardi
closed
8 years ago
0
Improve PDB writing for programs that render secondary structure
#30
demianriccardi
closed
8 years ago
1
Revisit delete_atom method in AtomGroupRole
#29
demianriccardi
opened
9 years ago
1
Does HackaMol can parse out the solution of x-ray pdb?
#28
autolife
closed
6 years ago
2
getstore_pdbid
#27
autolife
closed
5 years ago
3
add cloning capabilities
#26
demianriccardi
opened
9 years ago
0
Add storage capabilities for objects
#25
demianriccardi
opened
9 years ago
1
Should a molecule be able to spit build other molecules from an atom selection?
#24
demianriccardi
closed
6 years ago
1
HackaMol Molecule charge method does not set charge
#23
demianriccardi
closed
9 years ago
0
Add tests for reading Coordinates from YAML
#22
demianriccardi
opened
9 years ago
0
Add ability to print info to the second line of xyz files
#21
demianriccardi
closed
6 years ago
1
the HackaMol::Molecule->gt does not set the t attribute
#20
sdrasmu12
closed
9 years ago
2
HackaMol::Molecule->rotate_dihedral chokes on angle=0
#19
demianriccardi
opened
9 years ago
2
Trouble with reading in pdb_print method has "%4s" or " %-3s"
#18
demianriccardi
closed
9 years ago
0
is_constrained attribute to AtomGroupRole
#17
demianriccardi
closed
9 years ago
0
enable a YAML molecular format derived from Z-Matrix reader
#16
demianriccardi
closed
9 years ago
3
charge method for molecules
#15
demianriccardi
closed
9 years ago
0
SASA calculations
#14
demianriccardi
closed
8 years ago
1
HackaMol::Molecule POD needs to be updated and improved
#13
demianriccardi
opened
9 years ago
0
HackaMol::Molecule groups attribute
#12
demianriccardi
closed
9 years ago
3
ZMatrix reader needs to have iatom setting
#11
demianriccardi
closed
9 years ago
1
POD in the Read*Roles is funky
#10
demianriccardi
closed
9 years ago
3
No tests for Z-matrix reading
#9
demianriccardi
opened
9 years ago
0
PDBQT file writing support
#8
demianriccardi
opened
9 years ago
0
HackaMol::PeriodicTable needs to be reengineered
#7
demianriccardi
opened
9 years ago
0
Refactor test suite
#6
demianriccardi
opened
9 years ago
0
Pull HackaMol::X::NERF into core and make Zmatrices useable
#5
demianriccardi
closed
9 years ago
1
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