RDKit
Open-source cheminformatics and machine learning.
StripSmallFragments.h
Go to the documentation of this file.
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//
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// Copyright (C) 2016 Novartis Institutes for BioMedical Research
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#pragma once
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#include "
StructChecker.h
"
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namespace
RDKit
{
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namespace
StructureCheck {
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bool
StripSmallFragments
(RWMol &mol,
bool
verbose=
false
);
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void
AddMWMF
(
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RWMol &mol,
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bool
pre);
// set mol formula & mass properties "MW_PRE" or "MW_POST"
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}
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}
StructChecker.h
Contains the public API of the StructChecker.
RDKit::StructureCheck::StripSmallFragments
bool StripSmallFragments(RWMol &mol, bool verbose=false)
RDKit::StructureCheck::AddMWMF
void AddMWMF(RWMol &mol, bool pre)
RDKit
Std stuff.
Definition:
Atom.h:29
GraphMol
StructChecker
StripSmallFragments.h
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