Re: [Rdkit-discuss] identify isomers using canonical SMILES

[Cheng W. <che...@ho...>]

Dear Greg,

 

Sorry that I am not very clear on my first e-mail.  Here is what I want to achieve.

 

Nowadays we use some large detailed mechanisms to study combustion behavior.  These

mechanisms normally involve hundreds (sometimes over 1000) species including a lot of

large hydrocarbons (more than 6 Cs).  Because some of these mechanisms are generated

semi-automatically, they include reaction pathways of many isomers.  So one way to make

the simulation run faster is to reduce the mechanism by creating pseudo-species

representing all isomers of the same species family.  Then the reaction pathways involving

these isomers are combined through lumping process. My plan is to use RDKit to identify

the isomers among the species.

 

Thanks,

Cheng

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