extractDrugAutocorrelationCharge: Calculate the Moreau-Broto Autocorrelation Descriptors using...
In Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery
Description
Usage
Arguments
Details
Value
Author(s)
Examples
Description
Calculate the Moreau-Broto Autocorrelation Descriptors using Partial Charges
Usage
1
extractDrugAutocorrelationCharge(molecules, silent = TRUE)
Arguments
molecules
Parsed molucule object.
silent
Logical. Whether the calculating process
should be shown or not, default is TRUE.
Details
Calculates the ATS autocorrelation descriptor,
where the weight equal to the charges.
Value
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns 5 columns named
ATSc1, ATSc2, ATSc3, ATSc4, ATSc5.
Author(s)
Nan Xiao <https://nanx.me>
Examples
1
2
3
4
5
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugAutocorrelationCharge(mol)
head(dat)
Rcpi documentation built on Nov. 8, 2020, 8:23 p.m.
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Description Usage Arguments Details Value Author(s) Examples
Description
Calculate the Moreau-Broto Autocorrelation Descriptors using Partial Charges
Usage
1 | extractDrugAutocorrelationCharge(molecules, silent = TRUE)
|
Arguments
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
Details
Calculates the ATS autocorrelation descriptor, where the weight equal to the charges.
Value
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns 5 columns named
ATSc1, ATSc2, ATSc3, ATSc4, ATSc5.
Author(s)
Nan Xiao <https://nanx.me>
Examples
1 2 3 4 5 | smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugAutocorrelationCharge(mol)
head(dat)
|
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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