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Fixes #2830 (#2831)

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* Fixes #2830

* Reenable tests

* Response to review

* Add more tests and C++ tests
This commit is contained in:
Brian Kelley
2019-12-15 00:42:31 -05:00
committed by Greg Landrum
parent d714f5128f
commit c3db12e097
5 changed files with 103 additions and 11 deletions
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7
Code/GraphMol/SubstructLibrary/Wrap/SubstructLibraryWrap.cpp
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@@ -50,7 +50,7 @@ const char *MolHolderDoc =
"Holds raw in-memory molecules\n"
" AddMol(mol) -> adds a molecule to the molecule holder, returns index of "
"molecule\n"
" GetMol(idx) -> return the molecule at index idx\n";
" GetMol(idx,sanitize=True) -> return the molecule at index idx\n";
const char *CachedMolHolderDoc =
"Holds molecules in their binary representation.\n"
@@ -87,7 +87,9 @@ const char *CachedTrustedSmilesMolHolderDoc =
"returns index of molecule\n"
" The smiles is stored as-is, no checking is done "
"for validity.\n"
" GetMol(idx) -> return the molecule at index idx\n";
" GetMol(idx,s) -> return the molecule at index idx, \n"
" note, only light sanitization is done here, for instance\n"
" the molecules RingInfo is not initialized\n";
const char *PatternHolderDoc =
"Holds fingerprints used for filtering of molecules.";
@@ -209,6 +211,7 @@ struct substructlibrary_wrapper {
"Returns a particular molecule in the molecule holder\n\n"
" ARGUMENTS:\n"
" - idx: which molecule to return\n\n"
" - sanitize: if sanitize is False, return the internal molecule state [default True]\n\n"
" NOTE: molecule indices start at 0\n")
.def("__len__", &MolHolderBase::size);