SDF2apcmp: 'SDF' to 'list' for AP generation

Description Usage Arguments Details Value Author(s) References See Also Examples

Description

Returns SDF class as list containing the components for generating atom pair descriptors.

Usage

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SDF2apcmp(SDF)

Arguments

SDF

SDF

Details

...

Value

list

with atom and bond components

Author(s)

Thomas Girke

References

Chen X and Reynolds CH (2002). "Performance of similarity measures in 2D fragment-based similarity searching: comparison of structural descriptors and similarity coefficients", J Chem Inf Comput Sci.

See Also

Functions: sdf2ap, apset2descdb, cmp.search, cmp.similarity

Examples

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## Instances of SDFset class
data(sdfsample)
sdf <- sdfsample[[1]]

## Return list 
cmp <- SDF2apcmp(sdf)

girke-lab/ChemmineR-release documentation built on May 17, 2019, 5:26 a.m.