elem: Compute descriptors based on elemetal composition
In cinf: Basic tools for chemoinformatics
Description
Usage
Arguments
Value
Examples
View source: R/cinf-descr-elem.R
Description
Computes descriptors based on elemental composition
nC the number of carbon atoms
nH the number of hydrogen atoms
nN the number of nitrogen atoms
nO the number of oxygen atoms
nS the number of sulfur atoms
nP the number of phosphorus atoms
nSe the number of selenium atoms
nF the number of fluorine atoms
nCl the number of chlorine atoms
nBr the number of bromine atoms
nI the number of iodine atoms
Usage
1
elem(moldbase)
Arguments
moldbase
molecular database
Value
data frame with computed descriptors
Examples
1
2
data("alkans74")
df <- elem(alkans74.mdb)
cinf documentation built on May 2, 2019, 5 p.m.
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Description Usage Arguments Value Examples
View source: R/cinf-descr-elem.R
Description
Computes descriptors based on elemental composition
| nC | the number of carbon atoms |
| nH | the number of hydrogen atoms |
| nN | the number of nitrogen atoms |
| nO | the number of oxygen atoms |
| nS | the number of sulfur atoms |
| nP | the number of phosphorus atoms |
| nSe | the number of selenium atoms |
| nF | the number of fluorine atoms |
| nCl | the number of chlorine atoms |
| nBr | the number of bromine atoms |
| nI | the number of iodine atoms |
Usage
1 | elem(moldbase)
|
Arguments
moldbase |
molecular database |
Value
data frame with computed descriptors
Examples
1 2 | data("alkans74")
df <- elem(alkans74.mdb)
|
R Package Documentation
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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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