CDNames: Chemical Descriptors Names

In FastRet: Retention Time Prediction in Liquid Chromatography

Chemical Descriptors Names

Description

This object contains the names of various chemical descriptors.

Usage

CDNames

Format

An object of class character of length 45.

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.

See Also

analyzeCDNames(), CDFeatures

Examples

str(CDNames)

FastRet documentation built on June 25, 2024, 5:07 p.m.