From 69a78d7f4048a2f260a23eaa867b474e7dafedfe Mon Sep 17 00:00:00 2001
From: CitrangoloDestro Fabiola <fabiola.citrangolo-destro@univ-lorraine.fr>
Date: Thu, 25 Apr 2024 12:33:38 +0000
Subject: [PATCH] Update README.md

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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)
 
 ## Getting started
 
-- 
GitLab