add_mol_attribs: Add additional attributes to all atoms in all molecules in...
In cinf: Basic tools for chemoinformatics
Description
Usage
Arguments
Value
Examples
View source: R/cinf-molattribs.R
Description
Additional attributes are computed for all atoms for all molecules in molecular database.
vd_ vertex degree
va_ valence
pi_ the number of pi-electrons
ne_ vector of neighbours
bo_ vector of bond orders to neighbours
Usage
1
add_mol_attribs(moldbase)
Arguments
moldbase
Molecular database
Value
Molecular database with additional attributes appended to each atom
Examples
1
2
data("alkans74")
alkans74.mdb.1 <- add_mol_attribs(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-molattribs.R
Description
Additional attributes are computed for all atoms for all molecules in molecular database.
| vd_ | vertex degree |
| va_ | valence |
| pi_ | the number of pi-electrons |
| ne_ | vector of neighbours |
| bo_ | vector of bond orders to neighbours |
Usage
1 | add_mol_attribs(moldbase)
|
Arguments
moldbase |
Molecular database |
Value
Molecular database with additional attributes appended to each atom
Examples
1 2 | data("alkans74")
alkans74.mdb.1 <- add_mol_attribs(alkans74.mdb)
|
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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