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Correction factor for isomerisation reactions
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CitrangoloDestro Fabiola
Correction factor for isomerisation reactions
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CitrangoloDestro Fabiola
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# Correction factor for isomerisation reactions
Function that takes the smiles of a reactant and product of an alkyl isomerisation and returns the Arrhenius parameters
Dependencies:
Rdkit env ==> https://www.rdkit.org/docs/Install.html
Platon for windows ==> https://www.chem.gla.ac.uk/~louis/software/platon/
/!
\
Platon code must be installed in "C:/pwt/" directory, for the moment the function is only available for windows systems. It can be adapted.
Example of use:
Rsmi="C[CH]CCC"
Psmi="CC[CH]CC"
arr= matchreaction(Rsmi,Psmi)
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