Man pages for conmolfields
Continuous molecular fields

add_impl_hydrAdd implicit hydrogens
add_mol_attribsAdd additional attributes to all atoms in all molecules in...
alkans74.mdbMolecular database with 74 Alkanes
calc_accuracyCalculate classification accuracy
calc_balaccuracyCalculate classification balanced accuracy
calc_distance_matrixCompute distance matrix from connection table
calc_f1Calculate classification F1-score
calc_kappaCalculate kappa-statistics
calc_matcorcoefCalculate Matthews correlation coefficient
calc_precisionCalculate classification precision
calc_recallCalculate classification recall
calc_sensitivityCalculate classification sensitivity
calc_specificityCalculate classification specificity
connectCompute Kier-Hall connectivity topological indices
del_expl_hydrDelete explicit hydrogens
elemCompute descriptors based on elemetal composition
extract_newExtract rows from new data frame corresponding to compounds...
find_substr_isomorphFind all substructure isomorphisms
full_designProduces data frame with full design
get_propGet data frame with property values
get_prop_namesGet the list of property names
get_propsGet data frame with property values
get_prop_vecGet property values
inv_free_wilsonSolve the inverse problem in Free-Wilson analysis
make_freq_tableMake frequency table
mdb_get_num_compGet the number of compounds in molecular database
mdb_get_prop_matr1Extract property one-column matrix by name
mdb_get_prop_namesGet the list of property names
mdb_get_prop_vectGet property values
mdb_keep_matr_with_propKeep in matrix only rows and columns corresponding to...
mdb_keep_with_propKeep in molecular database only compounds containing values...
mol_get_chelabsReturn array of chemical element labels
mol_get_ctReturn connection table for a molecule
predict_free_wilson_mlrMake predictions for MLR model in the Free-Wilson approach
predict_table_free_wilson_mlrMakes predictions for data frame using MLR model in the...
process_free_wilsonProcess data table using the Free-Wilson approach
PTPeriodic Table
read_mol2Read Sybyl mol2-file
read_sdfRead sdf-file
sample_substProduces data frame with samples of substitutions
substr_maskExtract substructure from a molecule using mask
substructExtract substructure from a molecule
transfer_propsTransfer properties from one mdb to another
write_mol2Write Sybyl mol2-file
write_sdfWrite sdf-file
conmolfields documentation built on Dec. 29, 2017, 3:01 p.m.