4 results (0.373 seconds)
Chemistry::File::XYZ - XYZ molecule format reader/writer ++

This module reads XYZ files. It automatically registers the 'xyz' format with Chemistry::Mol, so that XYZ files may be identified and read by Chemistry::Mol->read(). The XYZ format is not strictly defined and there are various versions floating aroun...

ITUB/Chemistry-File-XYZ-0.11 - 03 Aug 2004 00:23:58 GMT - Search in distribution

PerlMol - Perl modules for molecular chemistry 1 ++

PerlMol is a collection of Perl modules for chemoinformatics and computational chemistry with the philosophy that "simple things should be simple". It should be possible to write one-liners that use this toolkit to do meaningful "molecular munging". ...

ITUB/PerlMol-0.3500 - 24 May 2005 23:19:23 GMT - Search in distribution

Chemistry::File::InternalCoords - Internal coordinates (z-matrix) molecule format reader/writer ++

This is a subclass of Chemistry::File for reading and writing the zmatriz (aka Z-matrix aka InternalCoords) molecule data format. It registers the 'zmat' file extension with Chemistry::Mol. For example, here is hydrogen: H H 1 B1 B1 0.70000000 and wa...

DAVIDRW/Chemistry-File-InternalCoords-0.03 - 07 Apr 2007 23:59:47 GMT - Search in distribution

Chemistry::InternalCoords::Builder - Build a Z-matrix from cartesian coordinates ++

This module builds a Z-matrix from the cartesian coordinates of a molecule, making sure that atoms are defined in a way that allows for efficient structure optimizations and Monte Carlo sampling. By default, the algorithm tries to start at the center...

ITUB/Chemistry-InternalCoords-0.18 - 24 Sep 2004 20:51:39 GMT - Search in distribution




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