extractDrugRotatableBondsCount: Descriptor that Calculates the Number of Nonrotatable Bonds...
In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery
extractDrugRotatableBondsCount R Documentation
Descriptor that Calculates the Number of Nonrotatable Bonds on A Molecule
Description
Descriptor that Calculates the Number of Nonrotatable Bonds on A Molecule
Usage
extractDrugRotatableBondsCount(molecules, silent = TRUE)
Arguments
molecules
Parsed molucule object.
silent
Logical. Whether the calculating process
should be shown or not, default is TRUE.
Details
The number of rotatable bonds is given by the SMARTS specified by
Daylight on SMARTS tutorial
(https://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html)
Value
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named nRotB.
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugRotatableBondsCount(mol)
head(dat)
nanxstats/Rcpi documentation built on July 6, 2023, 9:57 a.m.
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| extractDrugRotatableBondsCount | R Documentation |
Descriptor that Calculates the Number of Nonrotatable Bonds on A Molecule
Description
Descriptor that Calculates the Number of Nonrotatable Bonds on A Molecule
Usage
extractDrugRotatableBondsCount(molecules, silent = TRUE)
Arguments
molecules |
Parsed molucule object. |
silent |
Logical. Whether the calculating process
should be shown or not, default is |
Details
The number of rotatable bonds is given by the SMARTS specified by Daylight on SMARTS tutorial (https://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html)
Value
A data frame, each row represents one of the molecules,
each column represents one feature.
This function returns one column named nRotB.
Examples
smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugRotatableBondsCount(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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