demianriccardi p5-HackaMol issues

demianriccardi / p5-HackaMol

Object-Oriented Perl 5, Moose Library for Molecular Hacking

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issues

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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