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
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
|
#include <algorithm>
#include <utility>
#include "StereoGroup.h"
#include "Atom.h"
namespace RDKit {
StereoGroup::StereoGroup(StereoGroupType grouptype, std::vector<Atom *> &&atoms)
: d_grouptype(grouptype), d_atoms(atoms) {}
StereoGroup::StereoGroup(StereoGroupType grouptype,
const std::vector<Atom *> &atoms)
: d_grouptype(grouptype), d_atoms(std::move(atoms)) {}
StereoGroupType StereoGroup::getGroupType() const { return d_grouptype; }
const std::vector<Atom *> &StereoGroup::getAtoms() const { return d_atoms; }
void removeGroupsWithAtom(const Atom *atom, std::vector<StereoGroup> &groups) {
auto containsAtom = [atom](const StereoGroup &group) {
return std::find(group.getAtoms().cbegin(), group.getAtoms().cend(),
atom) != group.getAtoms().cend();
};
groups.erase(std::remove_if(groups.begin(), groups.end(), containsAtom),
groups.end());
}
void removeGroupsWithAtoms(const std::vector<Atom *> &atoms,
std::vector<StereoGroup> &groups) {
auto containsAnyAtom = [&atoms](const StereoGroup &group) {
for (auto atom : atoms) {
if (std::find(group.getAtoms().cbegin(), group.getAtoms().cend(), atom) !=
group.getAtoms().cend()) {
return true;
}
}
return false;
};
groups.erase(std::remove_if(groups.begin(), groups.end(), containsAnyAtom),
groups.end());
}
} // namespace RDKit
std::ostream &operator<<(std::ostream &target, const RDKit::StereoGroup &stg) {
switch (stg.getGroupType()) {
case RDKit::StereoGroupType::STEREO_ABSOLUTE:
target << "ABS";
break;
case RDKit::StereoGroupType::STEREO_OR:
target << "OR";
break;
case RDKit::StereoGroupType::STEREO_AND:
target << "AND";
break;
}
target << " Atoms: { ";
for (auto atom : stg.getAtoms()) {
target << atom->getIdx() << ' ';
}
target << '}';
return target;
}
|
