RDDepictor.h

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//
//  Copyright (C) 2003-2008 Greg Landrum and Rational Discovery LLC
//
//   @@ All Rights Reserved  @@
//

#ifndef _RDDEPICTOR_H_
#define _RDDEPICTOR_H_

#include <RDGeneral/types.h>
#include <list>
#include <GraphMol/ROMol.h>
#include "EmbeddedFrag.h"

namespace RDKit {
  class ROMol;
}

namespace RDDepict {

  //! \brief Generate 2D coordinates (a depiction) for a molecule
  /*! 

    \param mol the molecule were are interested in

    \param coordMap a map of int to Point2D, between atom IDs and
    their locations.  This is the container the user needs to fill if
    he/she wants to specify coordinates for a portion of the molecule,
    defaults to 0

    \param canonOrient canonicalize the orientation so that the long
    axes align with the x-axis etc.

    \param clearConfs clear all existing conformations on the molecule
    before adding the 2D coordinates instead of simply adding to the
    list
                          
    \return ID of the conformation added to the molecule cotaining the
    2D coordinates

  */
  unsigned int compute2DCoords(RDKit::ROMol &mol,
                               const RDGeom::INT_POINT2D_MAP *coordMap=0,
                               bool canonOrient=false,
                               bool clearConfs=true,
                               unsigned int nFlipsPerSample=0,
                               unsigned int nSamples=0,
                               int sampleSeed=0,
                               bool permuteDeg4Nodes=false);

  //! \brief Compute the 2D coordinates such the interatom distances
  //   mimic those in a distance matrix
  /*!

    This function generates 2D coordinates such that the inter-atom
    distances mimic those specified via dmat. This is done by randomly
    sampling(flipping) the rotatable bonds in the molecule and
    evaluating a cost function which contains two components. The
    first component is the sum of inverse of the squared inter-atom
    distances, this helps in spreading the atoms far from each
    other. The second component is the sum of squares of the
    difference in distance between those in dmat and the generated
    structure.  The user can adjust the relative importance of the two
    components via a adjustable paramter (see below)

    ARGUMENTS:

    \param mol - molecule to generate coordinates for

    \param dmat - the distance matrix we want to mimic, this is a
    symmetric N by N matrix where N is the number of atoms in mol. All
    negative entries in dmat are ignored.

    \param canonOrient - canonicalize the orientation after the 2D
    embedding is done

    \param clearConfs - clear any previously existing conformations on
    mol before adding a conformation

    \param weightDistMat - A value between 0.0 and 1.0, this
    determines the importance of mimicing the the inter atoms
    distances in dmat. (1.0 - weightDistMat) is the weight associated
    to spreading out the structure (density) in the cost function

    \param nFlipsPerSample - the number of rotatable bonds that are
    flipped at random for each sample

    \param nSample - the number of samples

    \param sampleSeed - seed for the random sampling process

    \return ID of the conformation added to the molecule cotaining the
    2D coordinates


  */
  unsigned int compute2DCoordsMimicDistMat(RDKit::ROMol &mol,
                                           const DOUBLE_SMART_PTR *dmat=0,
                                           bool canonOrient=true,
                                           bool clearConfs=true,
                                           double weightDistMat=0.5,
                                           unsigned int nFlipsPerSample=3,
                                           unsigned int nSamples=100,
                                           int sampleSeed=25,
                                           bool permuteDeg4Nodes=true);
};

#endif

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