// // Copyright (C) 2003-2006 Greg Landrum and Rational Discovery LLC // // @@ All Rights Reserved @@ // #ifndef _RD_SUBSTRUCT_UTILS_H_ #define _RD_SUBSTRUCT_UTILS_H_ #include "SubstructMatch.h" class ARGEdit; namespace RDKit{ class Atom; class Bond; class ROMol; bool atomCompat(Atom const *a1,Atom const *a2); bool chiralAtomCompat(Atom const *a1,Atom const *a2); bool bondCompat(Bond const *b1,Bond const *b2); void MolToVFGraph(const ROMol &mol,ARGEdit *vgEd); bool substructVisitor(int n, node_id ni1[],node_id ni2[],void *mvp); bool substructHeadVisitor(int n, node_id ni1[],node_id ni2[],void *mvp); double toPrime(const MatchVectType &v); void removeDuplicates(std::vector &v); } #endif