ReactionDecoder
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asad
Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool
Dear Developer, Is there any option for reaction mapping from list of reaction smiles? Currently I have file of reaction list and I would like to map many reactions. Any...
We need to include Guava and Math3 since CDK no longer depends on these. All tests passing OK.
Dear maintainers, CDK recently updated their log4j dependency in order to fix its critical vulnerability, it would be nice if this change were passed on to RDT. Wishing you all...
Hello! I've been using this tool to perform atom mapping and one of the reactions that I've had happened to be unbalanced. It seems that whili running ReactionDecoder changed metabolite...
Hi Just a quick FYI, you've listed this project as licensed under L-GPL and GPL. Could you please confirm what license this project is intended to use? The lesser or...
Hi team, this report may be of interest: https://chemrxiv.org/engage/chemrxiv/article-details/611cf1a6ac8b499b36458d19 Best wishes, Sergio
I had a problem building/installing ReactionDecoder using maven. It gave the following error: Could not find artifact org.openscience.cdk:cdk-bundle:jar:2.4-SNAPSHOT Version 2.4 does not seem to be available at https://search.maven.org/artifact/org.openscience.cdk/cdk-bundle, but 2.3...
Hi, I'm running the example code `java -jar rdt-2.5.0-SNAPSHOT-jar-with-dependencies.jar -Q SMI -q "CC(O)CC(=O)OC(C)CC(O)=O.O[H]>>[H]OC(=O)CC(C)O.CC(O)CC(O)=O" -g -c -j AAM -f TEXT` and the result looks alright, but unexpectedly it returns non-zero exit...
hi, is batch processing available for rdt if I want to input many reactions? if no, how can I do it
Dear Dr. Syed Asad Rahman I did set up process the ReactionDecoder just as mentioned in README.md. But I can't find ReactionDecoder.jar file. Could you tell me how do I...
