RDKit: Filters.h Source File

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Filters.h
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1// Copyright (c) 2015, Novartis Institutes for BioMedical Research Inc.
2// All rights reserved.
3//
4// Redistribution and use in source and binary forms, with or without
5// modification, are permitted provided that the following conditions are
6// met:
7//
8// * Redistributions of source code must retain the above copyright
9// notice, this list of conditions and the following disclaimer.
10// * Redistributions in binary form must reproduce the above
11// copyright notice, this list of conditions and the following
12// disclaimer in the documentation and/or other materials provided
13// with the distribution.
14// * Neither the name of Novartis Institutes for BioMedical Research Inc.
15// nor the names of its contributors may be used to endorse or promote
16// products derived from this software without specific prior written
17// permission.
18//
19// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
20// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
21// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
22// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
23// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
24// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
25// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
26// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
27// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
28// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
29// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
30//
31
32#include <RDGeneral/export.h>
33#ifndef __RDKIT_FILTERDATA__
34#define __RDKIT_FILTERDATA__
35
36#include "FilterCatalogEntry.h"
37#include "FilterCatalog.h"
38
39namespace RDKit {
40 struct FilterData_t {
41 const char *name;
42 const char *smarts;
43 unsigned int max;
44 const char *comment;
45};
46
47 struct FilterProperty_t {
48 const char *key;
49 const char *value;
50};
51
52 unsigned int GetNumEntries(FilterCatalogParams::FilterCatalogs catalog);
53 const FilterData_t *GetFilterData(FilterCatalogParams::FilterCatalogs catalog);
54 unsigned int GetNumPropertyEntries(FilterCatalogParams::FilterCatalogs catalog);
55 const FilterProperty_t *GetFilterProperties(
56 FilterCatalogParams::FilterCatalogs catalog);
57
58 FilterCatalogEntry *MakeFilterCatalogEntry(
59 const FilterData_t &, unsigned int num_props = 0,
60 const FilterProperty_t *props = nullptr);
61} // namespace RDKit
62
63#endif
FilterCatalogEntry.h
FilterCatalog.h
RDKit::FilterCatalogEntry
Definition FilterCatalogEntry.h:57
RDKit::FilterCatalogParams::FilterCatalogs
FilterCatalogs
Definition FilterCatalog.h:45
export.h
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::GetNumEntries
unsigned int GetNumEntries(FilterCatalogParams::FilterCatalogs catalog)
RDKit::GetFilterData
const FilterData_t * GetFilterData(FilterCatalogParams::FilterCatalogs catalog)
RDKit::GetNumPropertyEntries
unsigned int GetNumPropertyEntries(FilterCatalogParams::FilterCatalogs catalog)
RDKit::GetFilterProperties
const FilterProperty_t * GetFilterProperties(FilterCatalogParams::FilterCatalogs catalog)
RDKit::MakeFilterCatalogEntry
FilterCatalogEntry * MakeFilterCatalogEntry(const FilterData_t &, unsigned int num_props=0, const FilterProperty_t *props=nullptr)
RDKit::FilterData_t
Definition Filters.h:40
RDKit::FilterData_t::comment
const char * comment
Definition Filters.h:44
RDKit::FilterData_t::name
const char * name
Definition Filters.h:41
RDKit::FilterData_t::max
unsigned int max
Definition Filters.h:43
RDKit::FilterData_t::smarts
const char * smarts
Definition Filters.h:42
RDKit::FilterProperty_t
Definition Filters.h:47
RDKit::FilterProperty_t::value
const char * value
Definition Filters.h:49
RDKit::FilterProperty_t::key
const char * key
Definition Filters.h:48