RDKit: MolDraw2DUtils.h Source File

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MolDraw2DUtils.h
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1 //
2 // Copyright (C) 2016 Greg Landrum
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
11 #ifndef MOLDRAW2DUTILS_H
12 #define MOLDRAW2DUTILS_H
13 #include <GraphMol/RWMol.h>
14
15 // ****************************************************************************
16
17 namespace RDKit {
18 namespace MolDraw2DUtils {
19 //! Does some cleanup operations on the molecule to prepare it to draw nicely
20 /*
21 The operations include: kekulization, addition of chiral Hs (so that we can draw
22 wedges to them), wedging of bonds at chiral centers, and generation of a 2D
23 conformation if the molecule does not already have a conformation
24
25 \param mol: the molecule to be modified
26 \param kekulize: toggles kekulization (this can fail, see below)
27 \param addChiralHs: adds Hs to the graph on chiral atoms
28 \param wedgeBonds: calls WedgeMolBonds()
29 \param forceCoords: generates a 2D conformation even if one is present already
30
31 NOTE: the kekulization step can fail, throwing a MolSanitizeExecption. If this
32 happens the molecule will be in an inconsistent, partially kekulized, state.
33 This isn't normally a problem for molecules that have been sanitized, but can be
34 problematic if the molecules have been modified post santitization.
35 */
36 void prepareMolForDrawing(RWMol &mol, bool kekulize = true,
37 bool addChiralHs = true, bool wedgeBonds = true,
38 bool forceCoords = false);
39 }
40 }
41 #endif // MOLDRAW2DUTILS_H
RDKit::RWMol
RWMol is a molecule class that is intended to be edited.
Definition: RWMol.h:30
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
RDKit::MolDraw2DUtils::prepareMolForDrawing
void prepareMolForDrawing(RWMol &mol, bool kekulize=true, bool addChiralHs=true, bool wedgeBonds=true, bool forceCoords=false)
Does some cleanup operations on the molecule to prepare it to draw nicely.
RWMol.h
Defines the editable molecule class RWMol.