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Chemistry::3DBuilder(3User Contributed Perl DocumentatiChemistry::3DBuilder(3)

NAME
       Chemistry::3DBuilder - Generate 3D coordinates from a connection	table

SYNOPSIS
	   # example: convert SMILES to	MDL molfile
	   use Chemistry::3DBuilder qw(build_3d);
	   use Chemistry::File::SMILES;
	   use Chemistry::File::MDLMol;

	   my $s = '[O-]C(=O)C(N)C(C)CC';
	   my $mol = Chemistry::Mol->parse($s, format => 'smiles');

	   build_3d($mol);

	   print $mol->print(format => 'mdl');

DESCRIPTION
       This module generates a three-dimensional molecular structure from a
       connection table, such as that obtained by a 2D representation of the
       molecule	or from	a SMILES string.

       NOTE: this module is still at a very early stage	of development so it
       has important limitations. 1) It	doesn't	handle rings or
       stereochemistry yet!  2)	The bond lengths and atoms are very
       approximate as they don't really	account	for different elements.	3)
       Only the	sp3, sp2, and sp hybridizations	are supported.

SUBROUTINES
       These subroutines may be	exported; to export all, use the ':all'	tag.

       build_3d($mol)
	   Add internal	and cartesian coordinates to the molecule $mol.

VERSION
       0.10

SEE ALSO
       Chemistry::Mol, Chemistry::InternalCoords.

       The PerlMol website <http://www.perlmol.org/>

AUTHOR
       Ivan Tubert-Brohman <itub@cpan.org>

COPYRIGHT
       Copyright (c) 2005 Ivan Tubert-Brohman. All rights reserved. This
       program is free software; you can redistribute it and/or	modify it
       under the same terms as Perl itself.

perl v5.24.1			  2005-05-06	       Chemistry::3DBuilder(3)

NAME | SYNOPSIS | DESCRIPTION | SUBROUTINES | VERSION | SEE ALSO | AUTHOR | COPYRIGHT

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