Compounds that contain covalently bound Boron have an issue with calculating all BCUT descriptors.
A warning is returned and all the BCUT values are NA.
Example of Epetraborole:
qsar_p <- eval.desc(parse.smiles('B1(C2=C(C=CC=C2OCCCO)C@HCN)O'),
'org.openscience.cdk.qsar.descriptors.molecular.BCUTDescriptor')
Yields:
BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h
B1(C2=C(C=CC=C2OCCCO)C@HCN)O NA NA NA NA NA NA
Warning message:
In FUN(X[[i]], ...) :
Could not calculate partial charges: Partial charge not-supported for element: 'B'.
System (please complete the following information):
OS: OSX 12.6.3
Java Version: rJava 1.0-6
R Version 4.2.1 (2022-06-23)
Additional context
This might be a CDK issue and not an issue with rCDK but this is just how I'm getting the error.
Perhaps it's the CDK that needs to add the capability to calculate partial charges on Boron.
Compounds that contain covalently bound Boron have an issue with calculating all BCUT descriptors. A warning is returned and all the BCUT values are NA.
Example of Epetraborole: qsar_p <- eval.desc(parse.smiles('B1(C2=C(C=CC=C2OCCCO)C@HCN)O'), 'org.openscience.cdk.qsar.descriptors.molecular.BCUTDescriptor')
Yields: BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h B1(C2=C(C=CC=C2OCCCO)C@HCN)O NA NA NA NA NA NA
Warning message: In FUN(X[[i]], ...) : Could not calculate partial charges: Partial charge not-supported for element: 'B'.
System (please complete the following information):
Additional context This might be a CDK issue and not an issue with rCDK but this is just how I'm getting the error. Perhaps it's the CDK that needs to add the capability to calculate partial charges on Boron.