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| add_impl_hydr | Add implicit hydrogens |
| add_mol_attribs | Add additional attributes to all atoms in all molecules in molecular database |
| alkans74.mdb | Molecular database with 74 Alkanes |
| calc_accuracy | Calculate classification accuracy |
| calc_balaccuracy | Calculate classification balanced accuracy |
| calc_distance_matrix | Compute distance matrix from connection table |
| calc_f1 | Calculate classification F1-score |
| calc_kappa | Calculate kappa-statistics |
| calc_matcorcoef | Calculate Matthews correlation coefficient |
| calc_precision | Calculate classification precision |
| calc_recall | Calculate classification recall |
| calc_sensitivity | Calculate classification sensitivity |
| calc_specificity | Calculate classification specificity |
| connect | Compute Kier-Hall connectivity topological indices |
| del_expl_hydr | Delete explicit hydrogens |
| elem | Compute descriptors based on elemetal composition |
| extract_new | Extract rows from new data frame corresponding to compounds not contained in old data frame |
| find_substr_isomorph | Find all substructure isomorphisms |
| full_design | Produces data frame with full design |
| get_prop | Get data frame with property values |
| get_props | Get data frame with property values |
| get_prop_names | Get the list of property names |
| get_prop_vec | Get property values |
| inv_free_wilson | Solve the inverse problem in Free-Wilson analysis |
| make_freq_table | Make frequency table |
| mdb_get_num_comp | Get the number of compounds in molecular database |
| mdb_get_prop_matr1 | Extract property one-column matrix by name |
| mdb_get_prop_names | Get the list of property names |
| mdb_get_prop_vect | Get property values |
| mdb_keep_matr_with_prop | Keep in matrix only rows and columns corresponding to compounds possessing values of certain property |
| mdb_keep_with_prop | Keep in molecular database only compounds containing values of a certain property |
| mol_get_chelabs | Return array of chemical element labels |
| mol_get_ct | Return connection table for a molecule |
| predict_free_wilson_mlr | Make predictions for MLR model in the Free-Wilson approach |
| predict_table_free_wilson_mlr | Makes predictions for data frame using MLR model in the Free-Wilson approach |
| process_free_wilson | Process data table using the Free-Wilson approach |
| PT | Periodic Table |
| read_mol2 | Read Sybyl mol2-file |
| read_sdf | Read sdf-file |
| sample_subst | Produces data frame with samples of substitutions |
| substruct | Extract substructure from a molecule |
| substr_mask | Extract substructure from a molecule using mask |
| transfer_props | Transfer properties from one mdb to another |
| write_mol2 | Write Sybyl mol2-file |
| write_sdf | Write sdf-file |