On Thu, Mar 1, 2012 at 4:49 AM, JP <[email protected]> wrote: > > How are Hs handled ? Are implicit and explicit Hs handled in the same way? > > E.g. > Does molecule CCC (defined without Hs) match query [CH3][CH2][CH3] (or > [CH3]) ? (Do you take in consideration implicit Hs?) > Does molecule [CH3][CH2][CH3] match query CCC ? (This should match as you > can find CCC in the molecule).
Good point, more clarity is needed there. How about this as a proposal: | OCO | C | Yes | | OCO | [CH2] | Yes | | OCO | [CH3] | No | | O[CH2]O | C | Yes | | O[CH2]O | [CH2] | Yes | Here's a less obvious one: | OCO | [CH] | Yes | I would argue that this one is correct because "C[H]" is a substructure of "OC([H])([H])O" -greg ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
