Add naming.yaml for molecule - #470
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(cherry picked from commit 2d9b53b726560251dfdc7fdb8398dc5b07da58ac)
… mapping and naming. It will allow us to migrate gradually to new mapping structure. (cherry picked from commit 453170de7b67f3444052b802602f0fa82a30aac4)
batukav
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Mar 2, 2026
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very well done. it all looks good to me.
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Currently mapping-file contains duplicated information.
This functionality allows isolating FRAGMENT, SMILEIDX info into separated file
naming.yamlwhich is common for a molecule and should be replicated in eachmappingXXX.yamlThe current solution contains backward compatibility. Old-style mapping files will also work.
However, this solution allows adding molecules without adding a mapping file. For example, it allows the registration of an OP experiment for a molecule that doesn't have MD mapping.
📚 Documentation preview 📚: https://databank--470.org.readthedocs.build/