demianriccardi/p5-HackaMol
Object-Oriented Perl 5, Moose Library for Molecular Hacking
PerlNOASSERTION
Issues
- 0
centered vector script
#53 opened by demianriccardi - 3
getstore_pdbid
#27 opened by autolife - 1
- 3
Make the PDB download seamless
#3 opened by demianriccardi - 2
- 1
- 1
Should a molecule be able to spit build other molecules from an atom selection?
#24 opened by demianriccardi - 0
Wish: add MMTF format for pdb read/write
#47 opened by demianriccardi - 0
- 0
HackaMol::Atom->new(coords=>[$mol->COM]);
#32 opened by demianriccardi - 1
adjust api for printing
#48 opened by dmr3 - 0
uc(chain) is not correct. See 5afi
#50 opened by demianriccardi - 1
- 1
Wish: tied DCDs for easy analysis
#46 opened by demianriccardi - 0
FileFetchRole test is failing with file not found
#38 opened by dmr3 - 2
- 2
Improve grouping with selection
#41 opened by demianriccardi - 0
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- 1
add support for renames with digits
#45 opened by demianriccardi - 0
four-letter resnames write faulty PDBs
#44 opened by demianriccardi - 1
Selections are needed
#35 opened by demianriccardi - 2
- 1
SASA calculations
#14 opened by demianriccardi - 0
print all coordinates into one file
#31 opened by demianriccardi - 0
- 1
Coerce HackaMol::Molecule into HackaMol::AtomGroup when pushed onto group
#33 opened by demianriccardi - 1
- 1
- 1
Add storage capabilities for objects
#25 opened by demianriccardi - 0
add cloning capabilities
#26 opened by demianriccardi - 0
- 0
- 3
- 2
- 2
- 0
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is_constrained attribute to AtomGroupRole
#17 opened by demianriccardi - 0
charge method for molecules
#15 opened by demianriccardi - 0
- 3
HackaMol::Molecule groups attribute
#12 opened by demianriccardi - 1
ZMatrix reader needs to have iatom setting
#11 opened by demianriccardi - 3
POD in the Read*Roles is funky
#10 opened by demianriccardi - 0
No tests for Z-matrix reading
#9 opened by demianriccardi - 1
- 0
- 0
PDBQT file writing support
#8 opened by demianriccardi - 0
- 0
Refactor test suite
#6 opened by demianriccardi