This object contains the names of various chemical descriptors.
Details
One descriptor can be associated with multiple features, e.g. the BCUT descriptor corresponds to the following features: BCUTw.1l, BCUTw.1h, BCUTc.1l, BCUTc.1h, BCUTp.1l, BCUTp.1h. Some descriptors produce warnings for certain molecules., e.g. "The AtomType null could not be found" or "Molecule must have 3D coordinates" and return NA in such cases. Descriptors that produce only NAs in our test datasets will be excluded. To see which descriptors produce only NAs, run analyzeCDNames
. The "LongestAliphaticChain" descriptors sometimes even produces Error: segfault from C stack overflow
error, e.g. for SMILES c1ccccc1C(Cl)(Cl)Cl
(== rcdk::bpdata$SMILES[200]
) when using OpenJDK Runtime Environment (build 11.0.23+9-post-Ubuntu-1ubuntu122.04.1)
. Therefore, this descriptor is also excluded.
Examples
str(CDNames)
#> chr [1:45] "org.openscience.cdk.qsar.descriptors.molecular.FractionalCSP3Descriptor" ...