The Perl Toolchain Summit needs more sponsors. If your company depends on Perl, please support this very important event.

Changes for version 0.00_17 - 2014-04-23

  • switched FileRole and ScratchRole over to MooseX::Types::Path::Tiny

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