RDKit
Open-source cheminformatics and machine learning.
MolDraw2DUtils.h
Go to the documentation of this file.
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//
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// Copyright (C) 2016 Greg Landrum
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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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#ifndef MOLDRAW2DUTILS_H
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#define MOLDRAW2DUTILS_H
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#include <
GraphMol/RWMol.h
>
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// ****************************************************************************
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namespace
RDKit
{
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class
MolDraw2D;
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namespace
MolDraw2DUtils {
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//! Does some cleanup operations on the molecule to prepare it to draw nicely
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/*
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The operations include: kekulization, addition of chiral Hs (so that we can draw
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wedges to them), wedging of bonds at chiral centers, and generation of a 2D
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conformation if the molecule does not already have a conformation
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\param mol: the molecule to be modified
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\param kekulize: toggles kekulization (this can fail, see below)
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\param addChiralHs: adds Hs to the graph on chiral atoms
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\param wedgeBonds: calls WedgeMolBonds()
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\param forceCoords: generates a 2D conformation even if one is present already
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NOTE: the kekulization step can fail, throwing a MolSanitizeExecption. If this
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happens the molecule will be in an inconsistent, partially kekulized, state.
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This isn't normally a problem for molecules that have been sanitized, but can be
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problematic if the molecules have been modified post santitization.
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*/
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void
prepareMolForDrawing
(
RWMol
&mol,
bool
kekulize =
true
,
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bool
addChiralHs =
true
,
bool
wedgeBonds =
true
,
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bool
forceCoords =
false
);
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void
updateDrawerParamsFromJSON
(
MolDraw2D
&drawer,
const
char
*json);
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void
updateDrawerParamsFromJSON
(
MolDraw2D
&drawer,
const
std::string &json);
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}
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}
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#endif // MOLDRAW2DUTILS_H
RDKit::MolDraw2DUtils::updateDrawerParamsFromJSON
void updateDrawerParamsFromJSON(MolDraw2D &drawer, const char *json)
RDKit::RWMol
RWMol is a molecule class that is intended to be edited.
Definition:
RWMol.h:30
RDKit
Std stuff.
Definition:
Atom.h:29
RDKit::MolDraw2D
MolDraw2D is the base class for doing 2D renderings of molecules.
Definition:
MolDraw2D.h:132
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.
GraphMol
MolDraw2D
MolDraw2DUtils.h
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