Files in conmolfields

Continuous molecular fields

README

DESCRIPTION

NAMESPACE

vignettes/conmolfields.html

vignettes/conmolfields.Rmd

cmf_test/activity-train-2.txt

cmf_test/ligands-model.RData

cmf_test/Rplots.pdf cmf_test/server.R

cmf_test/activity-train.txt

cmf_test/activity-train-1.txt

cmf_test/cmf-do-krr-train.R cmf_test/ui.R

cmf_test/ligands-kernels-train.RData

www/index.php

R/cinf-molview.R R/cinf-sdf.R R/cmf-view-mol-field-cofield.R R/cmf-fields.R R/cinf-filters.R R/cmf-triposff.R R/cmf-merge-kernels.R R/cmf-anal-contrib-atoms.R R/cmf-krr-test.R R/cinf-metals.R R/cinf-plots.R R/cmf-gen-grid.R R/cinf-mol.R R/cinf-mdb.R R/cinf-isomorph.R R/cmf-atomlists.R R/cinf-mol2.R R/cmf-grid.R R/cmf-ad.R R/cinf-molattribs.R R/cmf-align.R R/cinf-getprops.R R/cmf-params.R R/cmf-comp-kernels.R R/cmf-coef.R R/cinf-classperf.R R/cinf-regression.R R/cmf-krr.R R/cinf-plots-test.R R/cmf-kernels.R R/cinf-hydrogens.R R/cmf-seal.R R/cmf-anal-contrib.R R/cmf-gridview.R R/cmf-mopac.R man/cmf_coef_grid_sv.Rd man/substr_mask.Rd man/cmf_coef_grid_sv_ex.Rd man/cmf_gen_grid_mopac.Rd man/eucldist2.Rd man/add_mol_attribs.Rd man/rnd_trans_vec.Rd man/transfer_props.Rd man/cmf_fval_xyz.Rd man/cmf_coef_xyz_sv.Rd man/cmf_params_mopac.Rd man/cmf_coef_grid.Rd man/cmf_ecvr_plot_coverage_mean_error.Rd man/cmf_kernel_matrix_tp.Rd man/rnd_rotmat_xyz.Rd man/cmf_calc_mdb_mopac_mem.Rd man/regr_param_ex.Rd man/cmf_comp_mopac_kernels_pred.Rd man/mol_view_cylinders.Rd man/rotmat_xyz.Rd man/rmse4mol.Rd man/mlr.Rd man/gen_atomlists_ind.Rd man/normalize_gram.Rd man/apply_par_list.Rd man/cmf_gen_grid_ex.Rd man/test_isomorph.Rd man/mdb_get_prop_vect.Rd man/calc_specificity.Rd man/comp_kernels_all.Rd man/cmf_coef_xyz_ex.Rd man/cmf_calc_combined_kernels_1alpha.Rd man/calc_fukui.Rd man/get_props.Rd man/cmf_comp_mopac_kernels_all.Rd man/calc_accuracy.Rd man/gen_atomlists_phch.Rd man/get_prop.Rd man/cmf_krr_ecv_mem.Rd man/cmf_krr_train_mem.Rd man/gen_atomlists_mopac.Rd man/euler_orth.Rd man/mdb_get_prop_matr1.Rd man/cmf_krr_ecvr_mem.Rd man/mol_get_chelabs.Rd man/read_sdf.Rd man/make_atom_lists.Rd man/cmf_permute_kernels.Rd man/mdb_get_num_comp.Rd man/read_mopac_out_file.Rd man/cmf_multiply_fields.Rd man/mdb_keep_matr_with_prop.Rd man/comp_kernels_train.Rd man/rnd_euler_orth.Rd man/q2r.Rd man/write_mopac_input_file.Rd man/get_syb_types_list.Rd man/cmf_merge_kernels.Rd man/allign_mdb_seal.Rd man/calc_recall.Rd man/build_krr_model.Rd man/xyz2mol.Rd man/cmf_indicator_kernel_matrix.Rd man/calc_balaccuracy.Rd man/cmf_krr_train.Rd man/gen_atomlists.Rd man/cmf_calc_combined_kernels.Rd man/read_strings.Rd man/calc_af.Rd man/cmf_kernels_interpolate.Rd man/substruct.Rd man/plot_mlr_model.Rd man/cmf_ecvr_plot_d2m_error.Rd man/cinf_plot_coverage_mean_error.Rd man/superpose_mol_seal.Rd man/cmf_gen_grid.Rd man/comp_ind_kernels_pred.Rd man/mdb_keep_with_prop.Rd man/full_design.Rd man/cmf_aa_ind_kernel.Rd man/superpose_mol.Rd man/calc_mol_mopac.Rd man/try_current_hyper_params.Rd man/make_freq_table.Rd man/cmf_coef_xyz.Rd man/cmf_indicator_kernel_matrix_pred.Rd man/read_matrix.Rd man/read_integers.Rd man/add_impl_hydr.Rd man/gen_atomlists_generic.Rd man/pert_mdb.Rd man/sample_subst.Rd man/read_lower_half_triangle.Rd man/del_expl_hydr.Rd man/PT.Rd man/mol2xyz.Rd man/calc_precision.Rd man/def_fcolors.Rd man/cmf_coef_xyz_sv_ex_phch.Rd man/get_mol_charge.Rd man/comp_ind_kernels_all.Rd man/get_syb_types_list_ex.Rd man/cmf_calc_mdb_mopac.Rd man/grid_view_part.Rd man/run_mopac.Rd man/cmf_kernel_matrix_tt.Rd man/calc_distance_matrix.Rd man/cmf_coef_xyz_sv_ex_mopac.Rd man/grid_view_level.Rd man/read_mol2.Rd man/pert_mol.Rd man/rmse4xyz.Rd man/cmf_comp_mopac_kernels_train.Rd man/comp_kernels_pred.Rd man/align_arun.Rd man/cmf_krr_pred_mem.Rd man/transform_mol.Rd man/alkans74.mdb.Rd man/calc_mol2mol_transvec.Rd man/transform_xyz.Rd man/read_reals.Rd man/align_mdb_template.Rd man/mol_get_ct.Rd man/cmf_krr_pred.Rd man/cmf_pred_anal.Rd man/cmf_krr_ecvr_pred_mem.Rd man/read_tripos_ff.Rd man/mdb_get_prop_names.Rd man/cmf_krr_ecvr_pred.Rd man/cmf_fval_grid.Rd man/write_sdf.Rd man/calc_f1.Rd man/cmf_krr_ecvr.Rd man/cmf_pred_anal_atoms.Rd man/write_mol2.Rd man/cmf_view_mol_field_cofield_mopac.Rd man/cinf_plotxy.Rd man/cinf_plot_d2m_error.Rd man/mol_view_cpk.Rd man/calc_kappa.Rd man/mol_view_lines.Rd man/extract_new.Rd man/plot_regr.Rd man/find_substr_isomorph.Rd man/cmf_params_tripos.Rd man/cmf_init_grid.Rd man/read_coordinates.Rd man/get_prop_vec.Rd man/cmf_view_mol_field_cofield.Rd man/cmf_kernel.Rd man/get_prop_names.Rd man/cmf_aa_kernel.Rd man/cmf_krr_ecv.Rd man/calc_sensitivity.Rd man/cv_krr.Rd man/cmf_coef_xyz_sv_ex_ind.Rd man/cmf_moldim.Rd man/calc_wij.Rd man/cmf_coef_grid_ex.Rd man/grid_view_rlevel.Rd man/cmf_kernel_al.Rd man/cmf_indicator_kernel.Rd man/calc_matcorcoef.Rd man/cmf_extract_subkernels.Rd man/fr.Rd man/regr_param.Rd

docs/pkgdown.css

docs/authors.html

docs/pkgdown.yml

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docs/jquery.sticky-kit.min.js

docs/reference/cmf_coef_xyz_sv_ex_mopac.html

docs/reference/calc_kappa.html

docs/reference/cmf_coef_grid_ex.html

docs/reference/eucldist2.html

docs/reference/calc_sensitivity.html

docs/reference/align_arun.html

docs/reference/allign_mdb_seal.html

docs/reference/read_lower_half_triangle.html

docs/reference/gen_atomlists_mopac.html

docs/reference/mlr.html

docs/reference/comp_kernels_pred.html

docs/reference/cmf_krr_pred_mem.html

docs/reference/cv_krr.html

docs/reference/rnd_trans_vec.html

docs/reference/cmf_extract_subkernels.html

docs/reference/mdb_keep_with_prop.html

docs/reference/cmf_aa_ind_kernel.html

docs/reference/get_syb_types_list.html

docs/reference/cmf_kernel_matrix_tt.html

docs/reference/PT.html

docs/reference/cmf_indicator_kernel.html

docs/reference/calc_mol_mopac.html

docs/reference/calc_balaccuracy.html

docs/reference/read_tripos_ff.html

docs/reference/cmf_krr_ecvr_pred_mem.html

docs/reference/cmf_comp_mopac_kernels_pred.html

docs/reference/transfer_props.html

docs/reference/find_substr_isomorph.html

docs/reference/rnd_rotmat_xyz.html

docs/reference/sample_subst.html

docs/reference/read_strings.html

docs/reference/cmf_coef_grid_sv_ex.html

docs/reference/cmf_coef_xyz_sv_ex_ind.html

docs/reference/q2r.html

docs/reference/try_current_hyper_params.html

docs/reference/add_mol_attribs.html

docs/reference/cmf_fval_xyz.html

docs/reference/cmf_indicator_kernel_matrix.html

docs/reference/get_props.html

docs/reference/del_expl_hydr.html

docs/reference/cmf_comp_mopac_kernels_train.html

docs/reference/read_sdf.html

docs/reference/gen_atomlists.html

docs/reference/run_mopac.html

docs/reference/cmf_pred_anal_atoms.html

docs/reference/calc_accuracy.html

docs/reference/cmf_krr_ecvr_pred.html

docs/reference/mdb_keep_matr_with_prop.html

docs/reference/cmf_krr_pred.html

docs/reference/cmf_ecvr_plot_d2m_error.html

docs/reference/regr_param_ex.html

docs/reference/mol_view_lines.html

docs/reference/cmf_view_mol_field_cofield.html

docs/reference/read_matrix.html

docs/reference/cmf_ecvr_plot_coverage_mean_error.html

docs/reference/normalize_gram.html

docs/reference/cinf_plotxy.html

docs/reference/get_mol_charge.html

docs/reference/def_fcolors.html

docs/reference/cmf_aa_kernel.html

docs/reference/grid_view_level.html

docs/reference/get_prop.html

docs/reference/index.html

docs/reference/mol_get_ct.html

docs/reference/cmf_krr_ecvr.html

docs/reference/read_mol2.html

docs/reference/mol_view_cpk.html

docs/reference/calc_distance_matrix.html

docs/reference/align_mdb_template.html

docs/reference/cmf_kernel_al.html

docs/reference/calc_fukui.html

docs/reference/full_design.html

docs/reference/mdb_get_prop_matr1.html

docs/reference/gen_atomlists_phch.html

docs/reference/plot_mlr_model.html

docs/reference/substr_mask.html

docs/reference/comp_kernels_all.html

docs/reference/transform_xyz.html

docs/reference/write_mopac_input_file.html

docs/reference/superpose_mol_seal.html

docs/reference/read_integers.html

docs/reference/cinf_plot_coverage_mean_error.html

docs/reference/superpose_mol.html

docs/reference/transform_mol.html

docs/reference/cmf_coef_xyz.html

docs/reference/cmf_kernel_matrix_tp.html

docs/reference/make_atom_lists.html

docs/reference/alkans74.mdb.html

docs/reference/cmf_coef_grid_sv.html

docs/reference/cmf_comp_mopac_kernels_all.html

docs/reference/cmf_krr_train_mem.html

docs/reference/cmf_krr_ecv.html

docs/reference/calc_matcorcoef.html

docs/reference/comp_ind_kernels_all.html

docs/reference/cmf_krr_ecvr_mem.html

docs/reference/make_freq_table.html

docs/reference/cmf_coef_xyz_sv_ex_phch.html

docs/reference/plot_regr.html

docs/reference/calc_recall.html

docs/reference/cmf_init_grid.html

docs/reference/read_reals.html

docs/reference/cmf_params_tripos.html

docs/reference/calc_af.html

docs/reference/mdb_get_prop_names.html

docs/reference/get_syb_types_list_ex.html

docs/reference/read_coordinates.html

docs/reference/mdb_get_num_comp.html

docs/reference/cmf_coef_xyz_ex.html

docs/reference/cmf_gen_grid.html

docs/reference/comp_ind_kernels_pred.html

docs/reference/cmf_moldim.html

docs/reference/cmf_indicator_kernel_matrix_pred.html

docs/reference/xyz2mol.html

docs/reference/add_impl_hydr.html

docs/reference/extract_new.html

docs/reference/rmse4xyz.html

docs/reference/cmf_view_mol_field_cofield_mopac.html

docs/reference/cinf_plot_d2m_error.html

docs/reference/grid_view_rlevel.html

docs/reference/gen_atomlists_generic.html

docs/reference/cmf_gen_grid_mopac.html

docs/reference/cmf_calc_mdb_mopac.html

docs/reference/cmf_calc_combined_kernels_1alpha.html

docs/reference/rmse4mol.html

docs/reference/cmf_calc_mdb_mopac_mem.html

docs/reference/fr.html

docs/reference/write_mol2.html

docs/reference/calc_precision.html

docs/reference/cmf_params_mopac.html

docs/reference/cmf_krr_train.html

docs/reference/substruct.html

docs/reference/comp_kernels_train.html

docs/reference/cmf_kernels_interpolate.html

docs/reference/mdb_get_prop_vect.html

docs/reference/test_isomorph.html

docs/reference/rnd_euler_orth.html

docs/reference/cmf_gen_grid_ex.html

docs/reference/rotmat_xyz.html

docs/reference/mol_get_chelabs.html

docs/reference/build_krr_model.html

docs/reference/grid_view_part.html

docs/reference/pert_mdb.html

docs/reference/get_prop_names.html

docs/reference/cmf_permute_kernels.html

docs/reference/cmf_kernel.html

docs/reference/cmf_pred_anal.html

docs/reference/cmf_coef_xyz_sv.html

docs/reference/cmf_krr_ecv_mem.html

docs/reference/cmf_multiply_fields.html

docs/reference/calc_wij.html

docs/reference/apply_par_list.html

docs/reference/cmf_calc_combined_kernels.html

docs/reference/mol_view_cylinders.html

docs/reference/calc_f1.html

docs/reference/cmf_coef_grid.html

docs/reference/euler_orth.html

docs/reference/pert_mol.html

docs/reference/calc_mol2mol_transvec.html

docs/reference/get_prop_vec.html

docs/reference/write_sdf.html

docs/reference/regr_param.html

docs/reference/calc_specificity.html

docs/reference/cmf_merge_kernels.html

docs/reference/read_mopac_out_file.html

docs/reference/cmf_fval_grid.html

docs/reference/mol2xyz.html

docs/reference/gen_atomlists_ind.html

docs/articles/index.html

docs/articles/conmolfields.html

data/free-wilson-boehm.txt.gz

data/cmf-tripos.prm

data/alkans74.RData

data/PT.RData

conmolfields documentation built on May 2, 2019, 4:18 p.m.