prop_OB: Properties from OpenBabel
In girke-lab/ChemmineOB-release: R interface to a subset of OpenBabel functionalities
Description
Usage
Arguments
Value
Author(s)
Examples
Description
Generates the following descriptors:
"cansmi", "cansmiNS", "formula", "HBA1", "HBA2", "HBD", "InChI", "InChIKey",
"logP", "MR", "MW", "nF", "s", "smarts", "title", "TPSA".
Usage
1
prop_OB(obmolRefs)
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.
Value
Returns a data frame with the following OpenBabel descriptors:
"cansmi", "cansmiNS", "formula", "HBA1", "HBA2", "HBD", "InChI", "InChIKey",
"logP", "MR", "MW", "nF", "s", "smarts", "title", "TPSA".
Author(s)
Kevin Horan
Examples
1
2
molRefs = forEachMol("SMILES","C1CCCCC1\ttest-compound-name",identity)
prop_OB(molRefs)
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
Generates the following descriptors: "cansmi", "cansmiNS", "formula", "HBA1", "HBA2", "HBD", "InChI", "InChIKey", "logP", "MR", "MW", "nF", "s", "smarts", "title", "TPSA".
Usage
1 | prop_OB(obmolRefs)
|
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 |
Value
Returns a data frame with the following OpenBabel descriptors: "cansmi", "cansmiNS", "formula", "HBA1", "HBA2", "HBD", "InChI", "InChIKey", "logP", "MR", "MW", "nF", "s", "smarts", "title", "TPSA".
Author(s)
Kevin Horan
Examples
1 2 | molRefs = forEachMol("SMILES","C1CCCCC1\ttest-compound-name",identity)
prop_OB(molRefs)
|
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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