Hi There,
I want to implement certain chemical-structure based rules. I was curious if
CDK is able to do this. Here are a few examples:
- Find the compounds where the heaviest atom bonded to an hydrogen atom is
an actinide.
- Number of substructures: Find the number of aromatic rings in a compound.
- Tell whether a compound is acyclic.
- Adjacency of structures: Find compounds that have a glycerol linked to a
saturated fatty acid with an Ester link.
If someone could let me know if CDK can handle this, or point me in the
right direction, I would greatly appreciate it!
Thanks,
-Roman
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