How to process RDF files

Laboratoire-de-Chemoinformatique / RDTool

Optimized version of the Reaction Decoder Tool (RDTool)

GNU Lesser General Public License v2.1

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How to process RDF files #1

Open riacd opened 1 week ago

riacd commented 1 week ago

Hello! I have a problem when dealing with the files with RDF format in RDTool. I tried to get the SMILES string with Atom-mapped number from *.rdf files. But RDF format is not a widely-used format to store reactions. Is there any python packages that are capable of doing this?

ArkadiyLin commented 4 days ago

@riacd As stated in our papers, RDF is the most appropriate format to store the reactions. It can preserve the structures, components' composition, and metadata without compromising information. I recommend you use ChemAxon utilities or RDKit, which is also capable of working with RDF.