parseinchi: Parse an InChI String into a Molecule Object
In CDK-R/rinchi: Generate InChI and InChI Keys from SMILES and Other Chemical File Formats
Description
Usage
Arguments
Value
Author(s)
Description
This method parses an InChI string in to a CDK IAtomContainer object and thus
requires the rcdk package to be installed.
Usage
1
parse.inchi(inchis)
Arguments
inchis
A character vector or list of InChI strings
Value
A list of IAtomContainer objects in the form of jObjRef instances. If any InChI strings
are malformed, the corresponding object is NULL
Author(s)
Rajarshi Guha (rajarshi.guha@gmail.com)
CDK-R/rinchi documentation built on April 26, 2020, 7:20 a.m.
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Description Usage Arguments Value Author(s)
Description
This method parses an InChI string in to a CDK IAtomContainer object and thus
requires the rcdk package to be installed.
Usage
1 | parse.inchi(inchis)
|
Arguments
inchis |
A character vector or list of InChI strings |
Value
A list of IAtomContainer objects in the form of jObjRef instances. If any InChI strings
are malformed, the corresponding object is NULL
Author(s)
Rajarshi Guha (rajarshi.guha@gmail.com)
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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