makeSDF: Construct a new SDFset object for a single molecule from...
In PengGroup/indoortransformer: Predict Indoor Transformation Products
makeSDF R Documentation
Construct a new SDFset object for a single molecule from modified atom block and bond block tables (??"SDFset-class" for details).
Description
Construct a new SDFset object for a single molecule from modified atom block and bond block tables (??"SDFset-class" for details).
Usage
makeSDF(prodTables, sdf)
Arguments
prodTables
A list of two matrices: an atoms table and a bonds table
sdf
The unmodified SDF object from which the original atom block and bond block tables were obtained
Value
A new SDFset object containing one molecule.
PengGroup/indoortransformer documentation built on May 21, 2022, 12:05 a.m.
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| makeSDF | R Documentation |
Construct a new SDFset object for a single molecule from modified atom block and bond block tables (??"SDFset-class" for details).
Description
Construct a new SDFset object for a single molecule from modified atom block and bond block tables (??"SDFset-class" for details).
Usage
makeSDF(prodTables, sdf)
Arguments
prodTables |
A list of two matrices: an atoms table and a bonds table |
sdf |
The unmodified SDF object from which the original atom block and bond block tables were obtained |
Value
A new SDFset object containing one molecule.
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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