RDKit learns how to query properties on Atoms #442
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added 2 commits
February 25, 2015 15:28
Examples:
QueryAtom qA;
qA.setQuery(makeAtomHasPropQuery("foo"));
QueryAtom qA;
qA.setQuery(makeAtomPropQuery<double>("foo", 2));
QueryAtom qA;
qA.setQuery(makeAtomPropQuery<std::string>("foo", "bar"));
QueryBond qB;
qB.setQuery(makePropQuery<Bond, double>("foo", 2));
QueryAtom qA;
qA.setQuery(makePropQuery<Atom, string>("foo", “bar”));
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It looks like the build failed previously due to a failed download of avalon tools. In the meantime I've added Atom/Bond queries and changed the API slightly RDKit learns how to query Atom/Bond properties |
greglandrum
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Feb 28, 2015
RDKit learns how to query properties on Atoms
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I'm not entirely sure I did this correctly, but the regression tests pass :) If you think it's a good idea I'll add python wrappers which will probably be a bit harder!
Examples: