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Chemistry-Canonicalize
Chemistry-Canonicalize PublicNumber the atoms in a molecule in a unique way
Perl 1
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Chemistry-File-SMARTS
Chemistry-File-SMARTS PublicSMARTS chemical substructure pattern linear notation parser
Perl 1
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Chemistry-Bond-Find
Chemistry-Bond-Find PublicDetect bonds in a molecule from atomic 3D coordinates and assign formal bond orders
Perl
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