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HackaMol-0.00_16
River stage one • 3 direct dependents • 3 total dependents

Changes for version 0.00_16 - 2014-04-22

  • added FileRole for managing files. Loaded into HackaMol.pm builder
  • added ExeRole for managing executables. Loaded into HackaMol.pm builder. Limited functionality can/should be tested with scripts that run exe, capture output, etc. use Capture::Tiny

Changes for version 0.00_15 - 2014-04-20

  • update test for scratchrole

Changes for version 0.00_14 - 2014-04-17

  • added ScratchRole for managing directories. Available in HackaMol builder

Changes for version 0.00_13 - 2014-04-15

  • added hush_read to MolReadRole
  • added MooseX::StrictConstructor to classes

Changes for version 0.00_12 - 2014-04-07

  • added aa321 to PdbRole; gens 1-letter aa code from resname

Changes for version 0.00_11 - 2014-04-02

  • minor fix for pdbqt reading: A -> C

Changes for version 0.00_10 - 2014-04-02

  • AtomGroupRole adjustments:
    • added print_pdb_ts and print_xyz_ts for printing many configs
    • improved tmax method

Changes for version 0.00_09 - 2014-04-01

  • PDB reading will atom->is_dirty if the element(s) unknown. Carp warning
  • added minimal pdbqt reading (i.e. no branch info pulled)

Changes for version 0.00_08 - 2014-02-20

  • improve PDB reading and writing
  • for PDB guess element from atom name

Changes for version 0.00_07 - 2013-11-19

  • Reduced size of test directory
  • Improved reading of PDBs with multiple (sometimes erroneous) models

Changes for version 0.00_06 - 2013-11-18

  • Added find_disulfides to HackaMol.pm
  • Added read_file_mol to HackaMol.pm
  • Added read_file_append_mol to HackaMol.pm
  • Adjusted reading and writing of PDB files

Changes for version 0.00_05 - 2013-10-02

  • Adjusted builders in HackaMol.pm added pdb_print for groups

Changes for version 0.00_04 - 2013-09-20

  • Fixing one test that needs recent MVR to work

Changes for version 0.00_03 - 2013-09-19

  • Fixing POD and tests further

Changes for version 0.00_02 - 2013-09-19

  • Fixing POD and tests based on how things look and cpantesters

Changes for version 0.00_01 - 2013-09-18

  • First Devel release

Modules

HackaMol
HackaMol: Object-Oriented Library for Molecular Hacking
HackaMol::Angle
Angle class for HackaMol
HackaMol::Atom
HackaMol Atom Class
HackaMol::AtomGroup
HackaMol AtomGroup class
HackaMol::AtomGroupRole
Role for a group of atoms
HackaMol::Bond
HackaMol Bond class
HackaMol::BondsAnglesDihedralsRole
Array traits for containers of HackaMol Bonds, Angles, Dihedrals.
HackaMol::Dihedral
Dihedral Angle class for HackaMol
HackaMol::ExeRole
HackaMol::FileRole
HackaMol::MolReadRole
Read files with molecular information
HackaMol::Molecule
Molecule class for HackaMol
HackaMol::NameRole
provides name attribute
HackaMol::PdbRole
PdbRole of lazy attributes for HackaMol atoms
HackaMol::PeriodicTable
HackaMol::PhysVecMVRRole
Provides the core of HackaMol Atom and Molecule classes.
HackaMol::QmAtomRole
simple role that provides attributes needed for setting up quantum chemistry calculations
HackaMol::QmMolRole
provides attributes needed for quantum chemistry calculations
References
some useful references
HackaMol::ScratchRole

Examples

Other files