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 _________________________________________________________________ Access your email online and on the go with Windows Live Hotmail. http://windowslive.com/online/hotmail?ocid=TXT_TAGLM_WL_HM_AE_Access_022009
