RascalOptions.h

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//
// Copyright (C) David Cosgrove 2023
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
#include <string>
#include <RDGeneral/export.h>
 
#ifndef RASCALOPTIONS_H
#define RASCALOPTIONS_H
 
namespace RDKit {
 
namespace RascalMCES {
 
struct RDKIT_RASCALMCES_EXPORT RascalOptions {
  double similarityThreshold =
      0.7;  // if calculated below this, no MCES will be evaluated.
  bool completeAromaticRings =
      true;  // if true, partial aromatic rings won't be returned
  bool ringMatchesRingOnly =
      false;  // if true, ring bonds won't match non-ring bonds
  bool completeSmallestRings =
      false;  // if true, only complete rings present in both input molecule's
              // RingInfo will be returned. Implies completeAromaticRings and
              // ringMatchesRingOnly.
  bool exactConnectionsMatch =
      false; /* if true, atoms will only match atoms if they have the same
                number of explicit connections.  E.g. the central atom of
                C(C)(C) won't match either atom in CC */
  bool singleLargestFrag =
      false; /* if true, only return a single fragment for the MCES. Default
                is to produce multiple matching fragments if necessary. */
  int minFragSize =
      -1; /* minimum number of atoms in any fragment - -1 means no minimum */
  int maxFragSeparation = -1; /* biggest through-bond distance that bonds can
                               match. -1 means no limit. */
  bool allBestMCESs =
      false; /* If true, all MCESs are returned, in order of diminishing score.
                This is likely to result in higher run times. */
  int timeout = 60;  // max run time, in seconds. -1 means no max.
  bool doEquivBondPruning =
      false; /* This might make the code run a bit faster in some
                circumstances, but on average it is very marginal. */
  bool returnEmptyMCES = false; /* if true, if the similarity thresholds aren't
                                   matched still return a RascalResult with the
                                   tier1 and tier2 sims filled in. */
  unsigned int maxBondMatchPairs = 1000; /* Too many matching bond (vertex)
                                   pairs can cause it to run out of memory. This
                                   is a reasonable default for my Mac. */
  std::string equivalentAtoms = ""; /* SMARTS strings defining atoms that should
                                       be considered equivalent. e.g.
                                       [F,Cl,Br,I] so all halogens will match
                                       each other. Space-separated list allowing
                                       more than 1 class of equivalent atoms.*/
  bool ignoreBondOrders = false; /* If true, will treat all bonds as the same,
                                    irrespective of order. */
  bool ignoreAtomAromaticity = true; /* If true, atoms are matched just on
                                        atomic number; if false, will treat
                                        aromatic and aliphatic as different. */
  unsigned int minCliqueSize = 0;    /* Normally, the minimum clique size is
                                        specified via the similarityThreshold.
                                        Sometimes it's more convenient to
                                        specify it directly.  If this is > 0,
                                        it will over-ride the similarityThreshold.
                                        Note that this refers to the minimum
                                        number of BONDS in the MCES. */
};
}  // namespace RascalMCES
}  // namespace RDKit
 
#endif  // RASCALOPTIONS_H