QuACPAC Quality Atomic Charges, Proton Assignment and Canonicalization

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7.1 Function API

unsigned int OEEnumerateFormalCharges(OEChem::OEMolBase &mol,
                                      OEMolFunctionBase &mfb,
                                      bool verbose = false);

unsigned int OEEnumerateTautomers(OEChem::OEMolBase &mol,
                                  OEMolFunctionBase &mfb,
                                  unsigned int allflag = 0,
                                  bool ch3flag = false);

bool OEAssignPartialCharges(OEChem::OEMolBase &mol,
                            unsigned int method = OECharges::Default,
                            bool noHydrogen = false,
                            bool debug = false);

• 7.1.1 OEEnumerateFormalCharges
• 7.1.2 OEEnumerateTautomers
• 7.1.3 OEAssignPartialCharges

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				QuACPAC Quality Atomic Charges, Proton Assignment and Canonicalization

Previous: 7. QuACPAC Library Up: 7. QuACPAC Library Next: 7.1.1 OEEnumerateFormalCharges

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Documentation released on 9 August 2004.