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[ 原始碼: libchemistry-opensmiles-perl  ]

套件:libchemistry-opensmiles-perl(0.9.0-1)

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OpenSMILES format reader and writer

Chemistry::OpenSMILES provides support for SMILES chemical identifiers conforming to OpenSMILES v1.0 specification.

Chemistry::OpenSMILES::Parser reads in SMILES strings and returns them parsed to arrays of Graph::Undirected objects. Each atom is represented by a hash.

Chemistry::OpenSMILES::Writer performs the inverse operation. Generated SMILES strings are by no means optimal.

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