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object --+ | SmartsPattern
A class representing a compiled SMARTS pattern The Msys smarts implementation is similar to that of `Daylight smarts <http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html>`, with support for arbitrarily nested recursive smarts. A few features are not currently supported; warnings will be generated when these constructs are used in a smarts pattern. * Directional bonds; e.g. ``\`` and `/`; these are treated as single bonds (i.e. as a `-` character). * Chiral specification (``@``, ``@@``, etc); ignored. * Implicit hydrogen (``h``): treated as explicit ``H``. * Explicit degree (``D``): treated as bond count ``X``. * Isotopes: (``[12C]``): ignored. * Atom class (``[C:6]``): ignored. On the other hand, Msys does support hybridization using the ``^`` token, as in OpenBabel:: [c^2] select sp2 aromatic carbon
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Inherited from |
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natoms Number of atoms in the compiled smarts pattern |
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pattern The pattern used to initialize the object |
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warnings Warnings, if any, emitted during compilation |
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Initialize with SMARTS pattern
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repr(x)
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Return list of lists representing ids of matches of this pattern in this system, optionally requiring that the first atom match belongs to the given set of atoms. An AnnotatedSystem must be used here, which can be constructed from a System after calling AssignBondOrderAndFormalCharge. |
Return True if a match is found anywhere; False otherwise. This is much faster than checking for an empty result from findMatches. |
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natomsNumber of atoms in the compiled smarts pattern
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patternThe pattern used to initialize the object
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warningsWarnings, if any, emitted during compilation
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