rcdkTools
packageThis 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
.
rcdk-package
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
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.
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