smartsSearch_OB: SMARTS Search
In girke-lab/ChemmineOB-release: R interface to a subset of OpenBabel functionalities
Description
Usage
Arguments
Value
Author(s)
Examples
Description
Returns the number of matches found for each
compound given.
Usage
1
smartsSearch_OB(obmolRefs, smartsPattern, uniqueMatches = TRUE)
Arguments
obmolRefs
A list of OBMol references ( of class '_p_OpenBabel__OBMol') representing the molecules to
compute properites for. If you have your molecules in string format, you can create a list
of OBMol references using the forEachMol function, see the example.
smartsPattern
Any valid SMARTS pattern.
uniqueMatches
Should only unique matches be counted?
Value
A vector of counts.
Author(s)
Kevin Horan
Examples
1
2
molRefs = forEachMol("SMILES","C1CCCCC1\ttest-compound-name",identity)
smartsSearch_OB(molRefs,"[CH3X4]")
girke-lab/ChemmineOB-release documentation built on May 17, 2019, 5:25 a.m.
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Description Usage Arguments Value Author(s) Examples
Description
Returns the number of matches found for each compound given.
Usage
1 | smartsSearch_OB(obmolRefs, smartsPattern, uniqueMatches = TRUE)
|
Arguments
obmolRefs |
A list of OBMol references ( of class '_p_OpenBabel__OBMol') representing the molecules to
compute properites for. If you have your molecules in string format, you can create a list
of OBMol references using the |
smartsPattern |
Any valid SMARTS pattern. |
uniqueMatches |
Should only unique matches be counted? |
Value
A vector of counts.
Author(s)
Kevin Horan
Examples
1 2 | molRefs = forEachMol("SMILES","C1CCCCC1\ttest-compound-name",identity)
smartsSearch_OB(molRefs,"[CH3X4]")
|
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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