Searched refs:FilterCatalogs (Results 1 – 11 of 11) sorted by relevance
52 unsigned int GetNumEntries(FilterCatalogParams::FilterCatalogs catalog);53 const FilterData_t *GetFilterData(FilterCatalogParams::FilterCatalogs catalog);54 unsigned int GetNumPropertyEntries(FilterCatalogParams::FilterCatalogs catalog);56 FilterCatalogParams::FilterCatalogs catalog);
45 enum FilterCatalogs { enum62 FilterCatalogParams(FilterCatalogs catalogs) : RDCatalog::CatalogParams() { in FilterCatalogParams()81 virtual bool addCatalog(FilterCatalogs catalogs);85 const std::vector<FilterCatalogs> &getCatalogs() const { return d_catalogs; } in getCatalogs()99 std::vector<FilterCatalogs> d_catalogs;123 FilterCatalog(FilterCatalogParams::FilterCatalogs catalogs) in FilterCatalog()
799 unsigned int GetNumEntries(FilterCatalogParams::FilterCatalogs catalog) { in GetNumEntries()818 const FilterData_t* GetFilterData(FilterCatalogParams::FilterCatalogs catalog) { in GetFilterData()837 unsigned GetNumPropertyEntries(FilterCatalogParams::FilterCatalogs catalog) { in GetNumPropertyEntries()857 FilterCatalogParams::FilterCatalogs catalog) { in GetFilterProperties()
1 FilterCatalogs give RDKit the ability to screen out or reject undesirable molecules92 params.AddCatalog(FilterCatalogParams.FilterCatalogs.PAINS_A)93 params.AddCatalog(FilterCatalogParams.FilterCatalogs.PAINS_B)94 params.AddCatalog(FilterCatalogParams.FilterCatalogs.PAINS_C)118 FilterCatalogs are fully serializable and can be stored for later use.
45 bool FilterCatalogParams::addCatalog(FilterCatalogs catalog) { in addCatalog()50 auto cat = static_cast<FilterCatalogs>(catalog & (1u << i)); in addCatalog()
793 unsigned int GetNumEntries(FilterCatalogParams::FilterCatalogs catalog) {812 const FilterData_t* GetFilterData(FilterCatalogParams::FilterCatalogs catalog) {831 unsigned GetNumPropertyEntries(FilterCatalogParams::FilterCatalogs catalog) {851 FilterCatalogParams::FilterCatalogs catalog) {
126 tests = ((FilterCatalogParams.FilterCatalogs.PAINS_A, 16),127 (FilterCatalogParams.FilterCatalogs.PAINS_B, 55),128 (FilterCatalogParams.FilterCatalogs.PAINS_C, 409),129 (FilterCatalogParams.FilterCatalogs.PAINS, 409 + 16 + 55))151 if catalog_idx in [FilterCatalogParams.FilterCatalogs.PAINS_A,152 FilterCatalogParams.FilterCatalogs.PAINS]:184 elif catalog_idx == FilterCatalogParams.FilterCatalogs.PAINS_B:190 elif catalog_idx == FilterCatalogParams.FilterCatalogs.PAINS_C:524 params.AddCatalog(FilterCatalogParams.FilterCatalogs.PAINS_A)525 params.AddCatalog(FilterCatalogParams.FilterCatalogs.PAINS_B)[all …]
474 .def(python::init<FilterCatalogParams::FilterCatalogs>( in wrap()479 python::enum_<FilterCatalogParams::FilterCatalogs>("FilterCatalogs") in wrap()493 .def(python::init<FilterCatalogParams::FilterCatalogs>()) in wrap()
56 FilterCatalogParams.FilterCatalogs.PAINS_A); in test2Basics()133 FilterCatalogParams.FilterCatalogs.PAINS_A); in testRemoveEntry()153 FilterCatalogParams.FilterCatalogs.PAINS_A); in testFilterCatalogRunner()
177 %typemap(csbase) RDKit::FilterCatalogParams::FilterCatalogs "uint"
3651 - Support for FilterCatalogs