Chemistry::Canonicalize - Number the atoms in a molecule in a unique way River stage one • 2 direct dependents • 5 total dependents

This module provides functions for "canonicalizing" a molecular structure; that is, to number the atoms in a unique way regardless of the input order. The canonicalization algorithm is based on: Weininger, et. al., J. Chem. Inf. Comp. Sci. 29[2], 97-...

ITUB/Chemistry-Canonicalize-0.11 - 10 May 2009 20:17:04 GMT - Search in distribution

PerlMol - Perl modules for molecular chemistry River stage zero No dependents

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::SLN - SLN linear notation parser/writer River stage zero No dependents

This module parses a SLN (Sybyl Line Notation) string. This is a File I/O driver for the PerlMol project. <http://www.perlmol.org/>. It registers the 'sln' format with Chemistry::Mol, and recognizes filenames ending in '.sln'. Optional attributes for...

ITUB/Chemistry-File-SLN-0.11 - 29 Mar 2005 16:42:04 GMT - Search in distribution

Chemistry::File::SMILES - SMILES linear notation parser/writer River stage one • 3 direct dependents • 4 total dependents

This module parses a SMILES (Simplified Molecular Input Line Entry Specification) string. This is a File I/O driver for the PerlMol project. <http://www.perlmol.org/>. It registers the 'smiles' format with Chemistry::Mol. This parser interprets anyth...

ITUB/Chemistry-File-SMILES-0.47 - 08 Jul 2010 03:16:39 GMT - Search in distribution

Chemistry::InternalCoords::Builder - Build a Z-matrix from cartesian coordinates River stage one • 2 direct dependents • 3 total dependents

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

5 results (0.031 seconds)