diff --git a/Code/GraphMol/SubstructLibrary/Wrap/SubstructLibraryWrap.cpp b/Code/GraphMol/SubstructLibrary/Wrap/SubstructLibraryWrap.cpp index 9f5070aad..fd3e72fe8 100644 --- a/Code/GraphMol/SubstructLibrary/Wrap/SubstructLibraryWrap.cpp +++ b/Code/GraphMol/SubstructLibrary/Wrap/SubstructLibraryWrap.cpp @@ -59,7 +59,7 @@ const char *CachedMolHolderDoc = "Holds molecules in their binary representation.\n" "This allows more molecules to be held in memory at a time\n" " AddMol(mol) -> adds a molecule to the molecule holder, returns index of " - "molecule\n" + "molecule\n\n" " AddBinary(data) -> adds a picked molecule molecule to the molecule " "holder, returns index of molecule\n" " The data is stored as-is, no checking is done for " @@ -70,7 +70,7 @@ const char *CachedSmilesMolHolderDoc = "Holds molecules as smiles string\n" "This allows more molecules to be held in memory at a time\n" " AddMol(mol) -> adds a molecule to the molecule holder, returns index of " - "molecule\n" + "molecule\n\n" " AddSmiles(smiles) -> adds a smiles string to the molecule holder, " "returns index of molecule\n" " The smiles is stored as-is, no checking is done " @@ -81,11 +81,11 @@ const char *CachedTrustedSmilesMolHolderDoc = "Holds molecules as trusted smiles string\n" "This allows more molecules to be held in memory at a time and avoids " "RDKit sanitization\n" - "overhead\n" + "overhead.\n" "See: " "http://rdkit.blogspot.com/2016/09/avoiding-unnecessary-work-and.html\n" " AddMol(mol) -> adds a molecule to the molecule holder, returns index of " - "molecule\n" + "molecule\n\n" " AddSmiles(smiles) -> adds a smiles string to the molecule holder, " "returns index of molecule\n" " The smiles is stored as-is, no checking is done " @@ -102,6 +102,7 @@ const char *SubstructLibraryDoc = "The SubstructLibrary takes full advantage of available threads during the " "search operation.\n" "Basic operation is simple\n" + "\n" ">>> from __future__ import print_function\n" ">>> import os\n" ">>> from rdkit import Chem, RDConfig\n" @@ -115,8 +116,8 @@ const char *SubstructLibraryDoc = ">>> len(indices)\n" "11\n" "\n" - "\n" "Substructure matching options can be sent into GetMatches:\n" + "\n" ">>> indices = library.GetMatches(core, useChirality=False) \n" ">>> len(indices)\n" "11\n" @@ -124,6 +125,7 @@ const char *SubstructLibraryDoc = "Controlling the number of threads or the maximum number of matches " "returned:\n" "is also available (the default is to run on all cores)\n" + "\n" ">>> indices = library.GetMatches(core, numThreads=2, maxResults=10) \n" ">>> len(indices)\n" "10\n" @@ -134,7 +136,9 @@ const char *SubstructLibraryDoc = "kept in memory.\n" "To assist this we supply three other molecule holders:\n" " CachedMolHolder - stores molecules as their pickled representation\n" + "\n" " CachedSmilesMolHolder - stores molecules internally as smiles strings\n" + "\n" " CachedTrustedSmilesMolHolder = excepts (and stores) molecules as " "trusted smiles strings\n" "\n" @@ -162,6 +166,7 @@ const char *SubstructLibraryDoc = "This (obviously) takes longer to initialize. However, both the molecule " "and pattern\n" "holders can be populated with raw data, a simple example is below:\n" + "\n" ">>> import csv\n" ">>> molholder = rdSubstructLibrary.CachedSmilesMolHolder()\n" ">>> pattern_holder = rdSubstructLibrary.PatternHolder()\n" @@ -234,7 +239,7 @@ struct substructlibrary_wrapper { python::no_init) .def("__len__", &MolHolderBase::size) .def("AddMol", &MolHolderBase::addMol, - "Adds molecle to the molecule holder") + "Adds molecule to the molecule holder") .def("GetMol", &MolHolderBase::getMol, "Returns a particular molecule in the molecule holder\n\n" " ARGUMENTS:\n"