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378a223d66
* Allow creation of Enhanced Stereo groups from Python This wraps creation of Enhanced Stereo groups from Python. It also allows setting enhanced stereo groups on an RWMol from Python. Additionally, this provides a little function to allow C++ vectors to be wrapped for Python, but allow Python list objects or wrapped C++ vectors to be used as arguments to functions that take vectors as inputs. I added it only to Wrap/StereoGroup.cpp, but I _think_ that I should add this logic to RegisterVectorConverter in RDBoost/Wrap.h. If I did that, I'd be able to remove a couple of lines in Wrap/Mol.cpp * enforce atom ownership in SGroups Some cleanups to make sure you can't add an S group with bogus atoms to a molecule * Remove constructor for StereoGroup. I tried very hard to convince boost Python to allow me to use with_custodian_and_ward_postcall on an init, and it just never worked. I've removed the constructor - folks will need to use the factory function "CreateStereoGroup" if they want a StereoGroup.
41 lines
1.4 KiB
C++
41 lines
1.4 KiB
C++
#include <algorithm>
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#include "StereoGroup.h"
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namespace RDKit {
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StereoGroup::StereoGroup(StereoGroupType grouptype, std::vector<Atom *> &&atoms)
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: d_grouptype(grouptype), d_atoms(atoms) {}
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StereoGroup::StereoGroup(StereoGroupType grouptype,
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const std::vector<Atom *> &atoms)
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: d_grouptype(grouptype), d_atoms(atoms) {}
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StereoGroupType StereoGroup::getGroupType() const { return d_grouptype; }
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const std::vector<Atom *> &StereoGroup::getAtoms() const { return d_atoms; }
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void removeGroupsWithAtom(const Atom *atom, std::vector<StereoGroup> &groups) {
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auto containsAtom = [atom](const StereoGroup &group) {
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return std::find(group.getAtoms().cbegin(), group.getAtoms().cend(),
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atom) != group.getAtoms().cend();
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};
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groups.erase(std::remove_if(groups.begin(), groups.end(), containsAtom),
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groups.end());
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}
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void removeGroupsWithAtoms(const std::vector<Atom *> &atoms,
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std::vector<StereoGroup> &groups) {
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auto containsAnyAtom = [atoms](const StereoGroup &group) {
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for (auto atom : atoms) {
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if (std::find(group.getAtoms().cbegin(), group.getAtoms().cend(), atom) !=
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group.getAtoms().cend()) {
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return true;
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}
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}
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return false;
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};
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groups.erase(std::remove_if(groups.begin(), groups.end(), containsAnyAtom),
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groups.end());
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}
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} // namespace RDKit
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