groups {ChemmineR} | R Documentation |
Returns frequency information of functional groups in molecules provided as SDF
or SDFset
objects. Alternatively, the function can return for each atom its atom/bond neighbor information.
groups(x, groups = "fctgroup", type = "countMA")
x |
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groups |
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type |
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At this point this function is in an experimental stage.
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Thomas Girke
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## Instances of SDFset class data(sdfsample) sdfset <- sdfsample ## Enumerate functional groups groups(sdfset[1:20], groups="fctgroup", type="countMA") ## Report atom/bond neighbors groups(sdfset[1:4], groups="neighbors", type="countMA") groups(sdfset[1:4], groups="neighbors", type="count") groups(sdfset[1:4], groups="neighbors", type="all")