16 namespace StructureCheck {
25 std::vector<unsigned> BondColor;
26 std::vector<unsigned> AtomColor;
27 std::vector<double> AtompKaValue;
28 std::vector<double> AtomOldpKaValue;
32 : Options(op), Mol(mol) {
48 void decrementMarkedCharges();
49 int markMostAcidicAtoms(
double &pKa_value,
double &gap);
50 int refineAcidicAtoms(std::vector<unsigned> &numbering);
bool rechargeMolecule(unsigned &ndeprot, unsigned &nrefine)
RWMol is a molecule class that is intended to be edited.
Contains the public API of the StructChecker.
int TotalCharge(const ROMol &mol)
ChargeFix(const StructCheckerOptions &op, RWMol &mol)