I just checked in an initial version of this matching behavior. The current implementation uses this table for non dummy atoms: | Molecule | Query | Match | | CCO | CCO | Yes | | CC[O-] | CCO | Yes | | CCO | CC[O-] | No | | CC[O-] | CC[O-] | Yes | | CC[O-] | CC[OH] | No | | CCOC | CC[OH] | No | | CCOC | CCO | Yes | | CCC | CCC | Yes | | CC[14C] | CCC | Yes | | CCC | CC[14C] | No | | CC[14C] | CC[14C] | Yes | | OCO | C | Yes | | OCO | [CH] | Yes | | OCO | [CH2] | Yes | | OCO | [CH3] | No | | O[CH2]O | C | Yes | | O[CH2]O | [CH2] | Yes |
-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
