28 namespace MolStandardize {
43 : Name(name), Smarts(smarts), Charge(charge) {}
62 Reionizer(
const std::string acidbaseFile);
66 const std::vector<ChargeCorrection> ccs);
70 const std::vector<ChargeCorrection> ccs);
81 std::vector<ChargeCorrection> d_ccs;
83 std::pair<unsigned int, std::vector<unsigned int>> *strongestProtonated(
85 const std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> &abpairs);
86 std::pair<unsigned int, std::vector<unsigned int>> *weakestIonized(
88 const std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR>> &abpairs);
109 df_canonicalOrdering = canonicalOrdering;
117 bool df_canonicalOrdering =
true;
118 std::shared_ptr<ROMol> pos_h;
119 std::shared_ptr<ROMol> pos_noh;
120 std::shared_ptr<ROMol> neg;
121 std::shared_ptr<ROMol> neg_acid;