[Cdk-user] support for RXN and RDF

2022-10-19 Thread Uli Fechner
Hi, I had a good look at the code but would appreciate it if you confirm what my assessment is: 1) CDK has support for reading RXN V2000 and RXN V3000 and support for writing RXN V2000. 2) There is no support for RDF at the moment, neither for reading nor for writing. Is that correct? Are there

[Cdk-user] atom to atom mapping for reactions

2022-10-19 Thread Uli Fechner
Hi, I vaguely remember that there is/was code in the CDK for atom-to-atom mapping of reactions (wasn't that RDTool?). However, I cannot find that now. RDTool by Asad uses CDK. But its maintenance seems to be lacking a bit (last pre-release based on CDK 2.5 is back from Mar 2021). Does CDK provid