add_impl_hydr | Add implicit hydrogens |
add_mol_attribs | Add additional attributes to all atoms in all molecules in... |
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... |
find_substr_isomorph | Find all substructure isomorphisms |
full_design | Produces data frame with full design |
get_prop | Get data frame with property values |
get_prop_names | Get the list of property names |
get_props | Get data frame with property values |
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... |
mdb_keep_with_prop | Keep in molecular database only compounds containing values... |
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... |
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 |
substr_mask | Extract substructure from a molecule using mask |
substruct | Extract substructure from a molecule |
transfer_props | Transfer properties from one mdb to another |
write_mol2 | Write Sybyl mol2-file |
write_sdf | Write sdf-file |
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