On Wed, Mar 23, 2011 at 9:06 PM, andi <ad...@mizzou.edu> wrote: > Ahh I see. So to make sure I understand this correctly, the number of bits > masked, is the number of atoms for possible consideration for the matching.
The mask determines which atoms are to be part of the query. An empty mask means all atoms are part of the query (i.e. the same as a mask with all bits "on"). Setting bits in the mask to "on", will result in a query with only atoms for which the bit is set to "on". If you have a query, each atom in the query has an index (e.g. resulting from the input order in the pentane file). For example the pentane molecule could be (simplest case) C1-C2-C3-C4-C5 in this case setting bits 1 and 2 will result in the final query C1-C2. Setting bits 3 and 4 would result in the equivalent query C3-C4. However, setting bits 1 and 3 would result in two query fragments C1 and C3 since these are not connected (this should be avoided). For another pentane input file, the order could also be C1-C3-C2-C4-C5 In this case bit 1 and 3 would have to be set on to get the C1-C3 query. For a propane query, bits 1, 3 and 2 would have to be set to get C1-C3-C2 (or 2, 4 and 5 -> C2-C4-C5, or ...). Is this clear enough? Should the documentation be updated? Tim > Is this a correct interpretation? > > > Thanks a lot Tim. > > Andi > > -- > View this message in context: > http://forums.openbabel.org/IsomorphismMapper-tp3400206p3400513.html > Sent from the General discussion mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > Enable your software for Intel(R) Active Management Technology to meet the > growing manageability and security demands of your customers. Businesses > are taking advantage of Intel(R) vPro (TM) technology - will your software > be a part of the solution? Download the Intel(R) Manageability Checker > today! http://p.sf.net/sfu/intel-dev2devmar > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Enable your software for Intel(R) Active Management Technology to meet the growing manageability and security demands of your customers. Businesses are taking advantage of Intel(R) vPro (TM) technology - will your software be a part of the solution? Download the Intel(R) Manageability Checker today! http://p.sf.net/sfu/intel-dev2devmar _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
