rcdkTools
package
The This package provides some functions to simplify the fingerprint calculation for
larger sets of molecules. It is mainly indeted to be a wrapper around the
rcdk-package
.
TODO:
- Add convenient functions to handle counting fps
- store counting fps matrices
- store counting fps hashed lists
- Add tools to handle molecular descriptors
- Add parallel calculation of fingerprints and descriptors
rcdk-package
My modified Currently not support by the original package:
- substructure fingerprint provided by CDK
- In this way the MACCS counting fingerprints can be used.
- For that the corresponding SMARTS pattern must be downloaded.
- additional circular fingerprint type as supported by CDK
- The original
rcdk
only supports ECFP6 - My extension provides access to the all types provided by CDK
- The original
Installation
Open a R terminal:
library(devtools)
install_github("bachi55/cdkr", subdir="rcdklibs", ref="support_cdk_substructure_fps")
install_github("bachi55/cdkr", subdir="rcdk", ref="support_cdk_substructure_fps")
Please note: This overwrites the possible already existing installations.