1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38
|
//
//
// Copyright (C) 2020 Schrödinger, LLC
//
// @@ 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 "Rule6.h"
#include "../Digraph.h"
namespace RDKit {
namespace CIPLabeler {
Rule6::Rule6() = default;
int Rule6::compare(const Edge *a, const Edge *b) const {
const auto &digraph = a->getBeg()->getDigraph();
const auto &ref = digraph->getRule6Ref();
if (ref == nullptr) {
return 0;
}
const auto &aAtom = a->getEnd()->getAtom();
const auto &bAtom = b->getEnd()->getAtom();
if (ref == aAtom && ref != bAtom) {
return +1; // a is ref (has priority)
} else if (ref != aAtom && ref == bAtom) {
return -1; // b is ref (has priority)
}
return 0;
}
} // namespace CIPLabeler
} // namespace RDKit
|