diff --git a/README.md b/README.md index efaed30a91f0a6307c31d0530f0cb485c9ac7bc7..7a98b12ce042db3511f10ca3caf13b7914b67034 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,22 @@ # 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) ## Getting started