API for conmolfields
Continuous molecular fields
| Global functions | |
|---|---|
| PT | Man page |
| add_impl_hydr | Man page |
| add_mol_attribs | Man page |
| align_arun | Man page |
| align_mdb_seal | Man page |
| align_mdb_template | Man page |
| alkans74.mdb | Man page |
| apply_par_list | Man page |
| build_krr_model | Man page |
| calc_accuracy | Man page |
| calc_af | Man page |
| calc_balaccuracy | Man page |
| calc_distance_matrix | Man page |
| calc_f1 | Man page |
| calc_fukui | Man page |
| calc_kappa | Man page |
| calc_matcorcoef | Man page |
| calc_mol2mol_transvec | Man page |
| calc_mol_mopac | Man page |
| calc_precision | Man page |
| calc_recall | Man page |
| calc_sensitivity | Man page |
| calc_specificity | Man page |
| calc_wij | Man page |
| cinf_plot_coverage_mean_error | Man page |
| cinf_plot_d2m_error | Man page |
| cinf_plotxy | Man page |
| cmf_aa_ind_kernel | Man page |
| cmf_aa_kernel | Man page |
| cmf_calc_combined_kernels | Man page |
| cmf_calc_combined_kernels_1alpha | Man page |
| cmf_calc_mdb_mopac | Man page |
| cmf_calc_mdb_mopac_mem | Man page |
| cmf_coef_grid | Man page |
| cmf_coef_grid_ex | Man page |
| cmf_coef_grid_sv | Man page |
| cmf_coef_grid_sv_ex | Man page |
| cmf_coef_xyz | Man page |
| cmf_coef_xyz_ex | Man page |
| cmf_coef_xyz_sv | Man page |
| cmf_coef_xyz_sv_ex_ind | Man page |
| cmf_coef_xyz_sv_ex_mopac | Man page |
| cmf_coef_xyz_sv_ex_phch | Man page |
| cmf_comp_mopac_kernels_all | Man page |
| cmf_comp_mopac_kernels_pred | Man page |
| cmf_comp_mopac_kernels_train | Man page |
| cmf_ecvr_plot_coverage_mean_error | Man page |
| cmf_ecvr_plot_d2m_error | Man page |
| cmf_extract_subkernels | Man page |
| cmf_fval_grid | Man page |
| cmf_fval_xyz | Man page |
| cmf_gen_grid | Man page |
| cmf_gen_grid_ex | Man page |
| cmf_gen_grid_mopac | Man page |
| cmf_indicator_kernel | Man page |
| cmf_indicator_kernel_matrix | Man page |
| cmf_indicator_kernel_matrix_pred | Man page |
| cmf_init_grid | Man page |
| cmf_kernel | Man page |
| cmf_kernel_al | Man page |
| cmf_kernel_matrix_tp | Man page |
| cmf_kernel_matrix_tt | Man page |
| cmf_kernels_interpolate | Man page |
| cmf_krr_ecv | Man page |
| cmf_krr_ecv_mem | Man page |
| cmf_krr_ecvr | Man page |
| cmf_krr_ecvr_mem | Man page |
| cmf_krr_ecvr_pred | Man page |
| cmf_krr_ecvr_pred_mem | Man page |
| cmf_krr_pred | Man page |
| cmf_krr_pred_mem | Man page |
| cmf_krr_train | Man page |
| cmf_krr_train_mem | Man page |
| cmf_merge_kernels | Man page |
| cmf_moldim | Man page |
| cmf_multiply_fields | Man page |
| cmf_params_mopac | Man page |
| cmf_params_tripos | Man page |
| cmf_permute_kernels | Man page |
| cmf_pred_anal | Man page |
| cmf_pred_anal_atoms | Man page |
| cmf_view_mol_field_cofield | Man page |
| cmf_view_mol_field_cofield_mopac | Man page |
| comp_ind_kernels_all | Man page |
| comp_ind_kernels_pred | Man page |
| comp_kernels_all | Man page |
| comp_kernels_pred | Man page |
| comp_kernels_train | Man page |
| cv_krr | Man page |
| def_fcolors | Man page |
| del_expl_hydr | Man page |
| eucldist2 | Man page |
| euler_orth | Man page |
| extract_new | Man page |
| find_substr_isomorph | Man page |
| fr | Man page |
| full_design | Man page |
| gen_atomlists | Man page |
| gen_atomlists_generic | Man page |
| gen_atomlists_ind | Man page |
| gen_atomlists_mopac | Man page |
| gen_atomlists_phch | Man page |
| get_mol_charge | Man page |
| get_prop | Man page |
| get_prop_names | Man page |
| get_prop_vec | Man page |
| get_props | Man page |
| get_syb_types_list | Man page |
| get_syb_types_list_ex | Man page |
| grid_view_level | Man page |
| grid_view_part | Man page |
| grid_view_rlevel | Man page |
| make_atom_lists | Man page |
| make_freq_table | Man page |
| mdb_get_num_comp | Man page |
| mdb_get_prop_matr1 | Man page |
| mdb_get_prop_names | Man page |
| mdb_get_prop_vect | Man page |
| mdb_keep_matr_with_prop | Man page |
| mdb_keep_with_prop | Man page |
| mlr | Man page |
| mol2xyz | Man page |
| mol_get_chelabs | Man page |
| mol_get_ct | Man page |
| mol_view_cpk | Man page |
| mol_view_cylindres | Man page |
| mol_view_lines | Man page |
| normalize_gram | Man page |
| pert_mdb | Man page |
| pert_mol | Man page |
| plot_mlr_model | Man page |
| plot_regr | Man page |
| q2r | Man page |
| read_coordinates | Man page |
| read_integers | Man page |
| read_lower_half_triangle | Man page |
| read_matrix | Man page |
| read_mol2 | Man page |
| read_mopac_out_file | Man page |
| read_reals | Man page |
| read_sdf | Man page |
| read_strings | Man page |
| read_tripos_ff | Man page |
| regr_param | Man page |
| regr_param_ex | Man page |
| rmse4mol | Man page |
| rmse4xyz | Man page |
| rnd_euler_orth | Man page |
| rnd_rotmat_xyz | Man page |
| rnd_trans_vec | Man page |
| rotmat_xyz | Man page |
| run_mopac | Man page |
| sample_subst | Man page |
| substr_mask | Man page |
| substruct | Man page |
| superpose_mol | Man page |
| superpose_mol_seal | Man page |
| test_isomorph | Man page |
| transfer_props | Man page |
| transform_mol | Man page |
| transform_xyz | Man page |
| try_current_hyper_params | Man page |
| write_mol2 | Man page |
| write_mopac_input_file | Man page |
| write_sdf | Man page |
| xyz2mol | Man page |
