Expose replaceAtomWithQueryAtom to Python #7380
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bp-kelley
reviewed
Apr 23, 2024
Code/GraphMol/Wrap/Queries.cpp
Outdated
| @@ -144,6 +144,12 @@ Ret *PropQueryWithTol(const std::string &propname, const ExplicitBitVect &v, | |||
| return res; | |||
| } | |||
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| namespace { | |||
| Atom *replaceAtomWithQueryAtomHelper(ROMol &mol, Atom &atom) { | |||
| return QueryOps::replaceAtomWithQueryAtom(static_cast<RWMol *>(&mol), &atom); | |||
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Might be useful to make a note that replaceAtomWithQueryAtom copies the atom. I'm not sure this is actually documented anywhere.
bp-kelley
requested changes
Apr 23, 2024
Code/GraphMol/Wrap/Queries.cpp
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| std::string docString = R"DOC(Changes the given atom in the molecule to | ||
| a query atom and returns the atom which can then be modified, for example | ||
| with additional query contstraints added.)DOC"; |
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contstraints => constraints
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Thanks for fixing propery -> property btw!
greglandrum
requested changes
Apr 30, 2024
| @@ -1099,6 +1100,8 @@ inline bool isAtomDummy(const Atom *a) { | |||
| namespace QueryOps { | |||
| RDKIT_GRAPHMOL_EXPORT void completeMolQueries( | |||
| RWMol *mol, unsigned int magicVal = 0xDEADBEEF); | |||
| // Replaces the given atom in the molecule with a QueryAtom that is otherwise | |||
| // a copy of the given atom. Returns a pointer to that atom. | |||
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Suggested change
| // a copy of the given atom. Returns a pointer to that atom. | |
| // a copy of the given atom. Returns a pointer to that atom. | |
| // if the atom already has a query, nothing will be changed |
Code/GraphMol/Wrap/Queries.cpp
Outdated
| std::string docString = R"DOC(Changes the given atom in the molecule to | ||
| a query atom and returns the atom which can then be modified, for example | ||
| with additional query constraints added. The new atom is otherwise a copy | ||
| of the old.)DOC"; |
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Suggested change
| of the old.)DOC"; | |
| of the old. | |
| If the atom already has a query, nothing will be changed)DOC"; |
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Reference Issue
No issue
What does this implement/fix? Explain your changes.
Exposes the QueryOps::replaceAtomWithQueryAtom to Python. At present it's available in C++ and Java/C# but not Python.
Any other comments?
As usual, the Boost::Python has been done by analogy and clueless experimentation. One day, perhaps I'll understand what I'm doing.
At the same time, fixes a recurring typo on docstrings.