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