Dear all,
I recently created a new atom type that was required for the chemistry I am
playing around with. I added some lines in the cdk-atom-types.owl
dictionary, and updated the CDKAtomTypeMatcher.
Creating new atom types is clearly very easy for somebody with only a very
limited programming background. However, adapting internal CDK code would
still be a major hurdle for many people that have absolutely no
programming background.
Do you think it is feasible to automate the additions of newly defined atom
types in CDKAtomTypeMatcher? It seems to me that all the
"perceiveX(IAtomContainer, IAtom)" methods contains multiple nested
conditionals
checking the formal charge, etc. which could be automatically retrieved from
the owl dictionary, since every element in the owl dictionary contains all
of these attributes.
I am probably overseeing some vital part in all of this. J
Regards,
Nick VANDEWIELE
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