NAME

Chemistry::OpenSMILES::Aromaticity - Aromaticity handling routines

DESCRIPTION

Chemistry::OpenSMILES::Aromaticity encodes some aromaticity handling subroutines for aromatisation and kekulisation. Both implementations are experimental, handle only some specific cases and are neither stable nor bug-free, thus should be used with caution.

METHODS

aromatise( $moiety ): Mark electron cycles as aromatic.
kekulise( $moiety ): Find nonfused even-length aromatic cycles consisting only of B, C, N, P, S and mark them with aliterating single and double bonds.
electron_cycles( $moiety ): Find electron cycles according to "Finding Electron Cycles" algorithm from https://depth-first.com/articles/2021/06/30/writing-aromatic-smiles/. Use with caution: the implementation is experimental.

To install Chemistry::OpenSMILES, copy and paste the appropriate command in to your terminal.

cpanm

cpanm Chemistry::OpenSMILES

CPAN shell

perl -MCPAN -e shell
install Chemistry::OpenSMILES

For more information on module installation, please visit the detailed CPAN module installation guide.

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