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BALL
1.4.79
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BALL
1.4.79
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This is the complete list of members for BALL::MolDB, including all inherited members.
| buildCharges(Molecule &mol, QByteArray &data) | BALL::MolDB | static |
| buildCoordinates(Molecule &mol, QByteArray &data) | BALL::MolDB | static |
| buildTopology(Molecule &mol, QByteArray &data) | BALL::MolDB | static |
| createNewDatabase(String &host, String &user, String &password, String &db_name, int port=0) | BALL::MolDB | static |
| deleteConformation(LongSize conformation_id) | BALL::MolDB | |
| deleteIsomer(LongSize isomer_id) | BALL::MolDB | |
| disableFunctionalGroupCounting() | BALL::MolDB | |
| fetchDatasetConformationIDs(String &target_name, list< LongSize > &conformation_IDs, const list< LongSize > *conformation_IDs_to_check=0, bool input_isomer_IDs=0, bool output_isomer_IDs=0) | BALL::MolDB | |
| fetchMoleculeById(LongSize conformation_id) | BALL::MolDB | |
| fetchMoleculeById(vector< LongSize > &conformation_ids) | BALL::MolDB | |
| fetchResults(list< String > &conformation_hashs, String target_name="") | BALL::MolDB | |
| fetchVendorInformation(Molecule *mol, list< VendorInfo > &vendor_info) | BALL::MolDB | |
| getCharges(Molecule &mol, QDataStream &ds) | BALL::MolDB | static |
| getCoordinates(Molecule &mol, QDataStream &ds) | BALL::MolDB | static |
| getDatasetSummary(vector< String > &dataset_names, vector< Size > &no_isomers, vector< Size > &no_conformations) | BALL::MolDB | |
| getTopology(Molecule &mol, QDataStream &ds) | BALL::MolDB | static |
| getVersion() | BALL::MolDB | |
| hasResults() | BALL::MolDB | |
| MolDB(String hostname, String user, String password, String db, int port=3306) | BALL::MolDB | |
| searchMoleculesByLogP(const double &min_logP, const double &max_logP, list< LongSize > &conformation_IDs, const list< LongSize > *conformation_IDs_to_check, bool input_isomer_IDs=0, bool output_isomer_IDs=0) | BALL::MolDB | |
| searchMoleculesByMW(const double &min_MW, const double &max_MW, list< LongSize > &conformation_IDs, const list< LongSize > *conformation_IDs_to_check, bool input_isomer_IDs, bool output_isomer_IDs) | BALL::MolDB | |
| searchMoleculesByUCK(String uck, list< LongSize > &conformation_IDs) | BALL::MolDB | |
| searchSimilarMoleculesByFingerprint(list< vector< bool > > &query_fingerprints, const float &minimal_similarity, const float &maximal_similarity, list< LongSize > &conformation_IDs, const list< LongSize > *conformation_IDs_to_check=0, bool input_isomer_IDs=0, bool output_isomer_IDs=0) | BALL::MolDB | |
| setVendorPropertyNames(String vendor_name, String vendors_compound_id_tag, bool fetch_vendorname_from_prop, String vendor_version, String url) | BALL::MolDB | |
| storeMolecule(Molecule *mol, String *conformation_hash) | BALL::MolDB | |
| storeMolecule(Molecule *mol) | BALL::MolDB | inline |
| storeResult(Result *result, String &target_name) | BALL::MolDB | |
| ~MolDB() | BALL::MolDB | virtual |
1.8.7