 | Chemistry::Bond::FindDetect bonds in a molecule from atomic 3D coordinates and assign formal bond orders |
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Chemistry::Bond::Find Ranking & Summary
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- License:
- Perl Artistic License
- Price:
- FREE
- Publisher Name:
- Ivan Tubert
- Publisher web site:
- http://search.cpan.org/~itub/CallGraph-0.55/lib/CallGraph/Lang/Fortran.pm
Chemistry::Bond::Find Tags
Chemistry::Bond::Find Description
Detect bonds in a molecule from atomic 3D coordinates and assign formal bond orders Chemistry::Bond::Find is a Perl module that detect bonds in a molecule from atomic 3D coordinates and assign formal bond orders.SYNOPSIS use Chemistry::Bond::Find ':all'; # export all available functions # $mol is a Chemistry::Mol object find_bonds($mol); assign_bond_orders($mol);This module provides functions for detecting the bonds in a molecule from its 3D coordinates by using simple cutoffs, and for guessing the formal bond orders. Requirements: · Perl
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