You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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.
The text was updated successfully, but these errors were encountered:
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.
The text was updated successfully, but these errors were encountered: