I'm trying to get a SMARTS pattern for a known subset of atoms in an ROMol. I haven't been able to find a way to do this directly. Is there a way to generate a SMARTS from a subset? Or to extract a subset of atoms from an ROMol as a new ROMol? I can have a C++ std::vector<*Atom> or the indices or a Python list of atoms or atom indices.
The way that I get a list of atoms is that a user lassos them in a GUI. - dan nealschneider (né wandschneider) Senior Developer Schr*ö*dinger, Inc Portland, OR
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