RDKit
Open-source cheminformatics and machine learning.
Filters.h
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// Copyright (c) 2015, Novartis Institutes for BioMedical Research Inc.
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// All rights reserved.
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//
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// Redistribution and use in source and binary forms, with or without
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// modification, are permitted provided that the following conditions are
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// met:
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//
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// * Redistributions of source code must retain the above copyright
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// notice, this list of conditions and the following disclaimer.
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// * Redistributions in binary form must reproduce the above
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// copyright notice, this list of conditions and the following
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// disclaimer in the documentation and/or other materials provided
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// with the distribution.
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// * Neither the name of Novartis Institutes for BioMedical Research Inc.
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// nor the names of its contributors may be used to endorse or promote
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// products derived from this software without specific prior written
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// permission.
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//
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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//
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#ifndef __RDKIT_FILTERDATA__
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#define __RDKIT_FILTERDATA__
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#include "
FilterCatalogEntry.h
"
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#include "
FilterCatalog.h
"
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namespace
RDKit
{
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struct
FilterData_t
{
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const
char
*
name
;
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const
char
*
smarts
;
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unsigned
int
max
;
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const
char
*
comment
;
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};
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struct
FilterProperty_t
{
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const
char
*
key
;
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const
char
*
value
;
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};
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unsigned
int
GetNumEntries
(
FilterCatalogParams::FilterCatalogs
catalog);
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const
FilterData_t
*
GetFilterData
(
FilterCatalogParams::FilterCatalogs
catalog);
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unsigned
int
GetNumPropertyEntries
(
FilterCatalogParams::FilterCatalogs
catalog);
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const
FilterProperty_t
*
GetFilterProperties
(
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FilterCatalogParams::FilterCatalogs
catalog);
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FilterCatalogEntry
*
MakeFilterCatalogEntry
(
const
FilterData_t
&,
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unsigned
int
num_props = 0,
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const
FilterProperty_t
*props = 0);
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}
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#endif
RDKit::GetNumEntries
unsigned int GetNumEntries(FilterCatalogParams::FilterCatalogs catalog)
RDKit::FilterData_t::smarts
const char * smarts
Definition:
Filters.h:41
RDKit::FilterData_t::max
unsigned int max
Definition:
Filters.h:42
RDKit::FilterData_t
Definition:
Filters.h:39
RDKit::FilterData_t::name
const char * name
Definition:
Filters.h:40
RDKit::FilterData_t::comment
const char * comment
Definition:
Filters.h:43
RDKit::MakeFilterCatalogEntry
FilterCatalogEntry * MakeFilterCatalogEntry(const FilterData_t &, unsigned int num_props=0, const FilterProperty_t *props=0)
RDKit::GetFilterData
const FilterData_t * GetFilterData(FilterCatalogParams::FilterCatalogs catalog)
RDKit::GetFilterProperties
const FilterProperty_t * GetFilterProperties(FilterCatalogParams::FilterCatalogs catalog)
RDKit
Std stuff.
Definition:
Atom.h:29
RDKit::FilterCatalogEntry
Definition:
FilterCatalogEntry.h:54
RDKit::FilterProperty_t
Definition:
Filters.h:46
FilterCatalogEntry.h
RDKit::FilterProperty_t::value
const char * value
Definition:
Filters.h:48
RDKit::FilterCatalogParams::FilterCatalogs
FilterCatalogs
Definition:
FilterCatalog.h:43
RDKit::FilterProperty_t::key
const char * key
Definition:
Filters.h:47
FilterCatalog.h
RDKit::GetNumPropertyEntries
unsigned int GetNumPropertyEntries(FilterCatalogParams::FilterCatalogs catalog)
GraphMol
FilterCatalog
Filters.h
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