RDKit
Open-source cheminformatics and machine learning.
StripSmallFragments.h
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1 //
2 // Copyright (C) 2016 Novartis Institutes for BioMedical Research
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #pragma once
11 #include "StructChecker.h"
12 
13 namespace RDKit {
14 namespace StructureCheck {
15 bool StripSmallFragments(RWMol &mol, bool verbose=false);
16 void AddMWMF(
17  RWMol &mol,
18  bool pre); // set mol formula & mass properties "MW_PRE" or "MW_POST"
19 }
20 }
Contains the public API of the StructChecker.
bool StripSmallFragments(RWMol &mol, bool verbose=false)
void AddMWMF(RWMol &mol, bool pre)
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29