eduSoft LC Toolkit Programmers' Guide

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Molconn-Z Objects

(new in 4.10)

Molconn-Z Header File
Molconn-Z Creation
eslc_molecule_create_molconnz
eslc_init_molconnz
eslc_run_molconnz
eslc_delete_molconnz
eslc_molconnz_molecule_extract_disconnectedgraph
Molconn-Z Attributes
eslc_molconnz_get_molecule
eslc_molconnz_set_symmetryperception_on
eslc_molconnz_set_symmetryperception_off
eslc_molconnz_get_symmetryperception
eslc_molconnz_get_atomcount
eslc_molconnz_get_elementcount
eslc_molconnz_get_nrings
eslc_molconnz_get_nedges
eslc_molconnz_get_ncircuits
eslc_molconnz_get_ntpaths
eslc_molconnz_get_nhydrogens
Molconn-Z Methods
eslc_molconnz_find_useful_descriptors_CSVstring
eslc_molconnz_find_useful_descriptors_CSVnamestring
eslc_molconnz_delete_delta
eslc_molconnz_delete_vertex
eslc_molconnz_delete_estate
eslc_molconnz_delete_chi
eslc_molconnz_delete_ring
eslc_molconnz_delete_topology
eslc_molconnz_delete_kappa
eslc_molconnz_group_typeid_find_typename
eslc_molconnz_set_errorbehavior
eslc_molconnz_get_errorbehavior
Delta Methods
eslc_molconnz_delta_find_shortestpath
Vertex Properties
eslc_molconnz_vertex_get_diam
eslc_molconnz_vertex_get_muldiam
eslc_molconnz_vertex_get_rad
eslc_molconnz_vertex_get_mulrad
eslc_molconnz_vertex_get_ishape
eslc_molconnz_vertex_get_n2Pag
eslc_molconnz_vertex_get_all_n2Pags
eslc_molconnz_vertex_get_n3Pad
eslc_molconnz_vertex_get_all_n3Pads
eslc_molconnz_vertex_get_n4Pae
eslc_molconnz_vertex_get_all_n4Paes
eslc_molconnz_vertex_get_etype
eslc_molconnz_vertex_get_all_etypes
eslc_molconnz_vertex_get_eccentricity
eslc_molconnz_vertex_get_all_eccentricities
eslc_molconnz_vertex_get_degreen
eslc_molconnz_vertex_get_all_degrees
E-State Properties
eslc_molconnz_estate_get_atomestate
eslc_molconnz_estate_get_all_atomestates
eslc_molconnz_estate_get_atomhestate
eslc_molconnz_estate_get_all_atomestates
eslc_molconnz_estate_get_atomtypecount
eslc_molconnz_estate_get_all_atomtypecounts
eslc_molconnz_estate_get_all_heavyatomtypecounts
eslc_molconnz_estate_get_all_hydrogenatomtypecounts
eslc_molconnz_estate_get_atomtypeestate
eslc_molconnz_estate_get_all_atomtypeestates
eslc_molconnz_estate_get_all_heavyatomtypeestates
eslc_molconnz_estate_get_all_hydrogenatomtypeestates
eslc_molconnz_estate_get_minimumatomtypeestate
eslc_molconnz_estate_get_all_minimumatomtypeestates
eslc_molconnz_estate_get_maximumatomtypeestate
eslc_molconnz_estate_get_all_maximumatomtypeestates
eslc_molconnz_estate_get_nHBd
eslc_molconnz_estate_get_nHBa
eslc_molconnz_estate_get_nwHBd
eslc_molconnz_estate_get_nwHBa
eslc_molconnz_estate_get_SHBd
eslc_molconnz_estate_get_SHBa
eslc_molconnz_estate_get_SwHBd
eslc_molconnz_estate_get_SwHBa
eslc_molconnz_estate_get_nHBintn
eslc_molconnz_estate_get_all_nHBints
eslc_molconnz_estate_get_SHBintn
eslc_molconnz_estate_get_all_SHBints
eslc_molconnz_estate_get_hmax
eslc_molconnz_estate_get_hmin
eslc_molconnz_estate_get_gmax
eslc_molconnz_estate_get_gmin
eslc_molconnz_estate_get_hmaxpos
eslc_molconnz_estate_get_hminneg
eslc_molconnz_estate_get_sumI
eslc_molconnz_estate_get_sumdelI
eslc_molconnz_estate_get_tets1
eslc_molconnz_estate_get_tets2
eslc_molconnz_estate_get_tets3
eslc_molconnz_estate_get_htets1
eslc_molconnz_estate_get_htets2
eslc_molconnz_estate_get_htets3
E-State Methods
eslc_molconnz_estate_find_nonzeroatomtypes
eslc_molconnz_estate_find_nonzeroatomtypes_union
eslc_molconnz_estate_find_nonzeroatomtypes_intersection
eslc_molconnz_estate_find_atomtypeestates_string
eslc_molconnz_estate_find_atomtypes_namestring
eslc_molconnz_estate_find_atomtypecounts_string
eslc_molconnz_estate_find_minimumatomtypeestates_string
eslc_molconnz_estate_find_maximumatomtypeestates_string
eslc_molconnz_estate_find_HBda_string
eslc_molconnz_estate_find_HBda_namestring
eslc_molconnz_estate_find_HBint_string
eslc_molconnz_estate_find_HBint_namestring
eslc_molconnz_estate_find_atomtypeestates_CSVstring
eslc_molconnz_estate_find_all_atomtypeestates_CSVstring
eslc_molconnz_estate_find_atomtypecounts_CSVstring
eslc_molconnz_estate_find_all_atomtypecounts_CSVstring
eslc_molconnz_estate_find_minimumatomtypeestates_CSVstring
eslc_molconnz_estate_find_all_minimumatomtypeestates_CSVstring
eslc_molconnz_estate_find_maximumatomtypeestates_CSVstring
eslc_molconnz_estate_find_all_maximumatomtypeestates_CSVstring
eslc_molconnz_estate_find_atomtypeestates_CSVnamestring
eslc_molconnz_estate_find_all_atomtypeestates_CSVnamestring
eslc_molconnz_estate_find_atomtypecounts_CSVnamestring
eslc_molconnz_estate_find_all_atomtypecounts_CSVnamestring
eslc_molconnz_estate_find_minimumatomtypeestates_CSVnamestring
eslc_molconnz_estate_find_all_minimumatomtypeestates_CSVnamestring
eslc_molconnz_estate_find_maximumatomtypeestates_CSVnamestring
eslc_molconnz_estate_find_all_maximumatomtypeestates_CSVnamestring
eslc_molconnz_estate_find_HBint_CSVstring
eslc_molconnz_estate_find_HBint_CSVnamestring
eslc_molconnz_estate_find_HBda_CSVstring
eslc_molconnz_estate_find_HBda_CSVnamestring
E-State Group Properties
eslc_molconnz_estate_get_groupcount
eslc_molconnz_estate_parentatom_get_groupestate
eslc_molconnz_estate_parentatom_get_grouphestate
eslc_molconnz_estate_parentatom_get_grouptype
eslc_molconnz_estate_parentatom_get_groupatomcount
eslc_molconnz_estate_get_grouptypecount
eslc_molconnz_estate_get_all_grouptypecounts
eslc_molconnz_estate_get_grouptypeestate
eslc_molconnz_estate_get_all_grouptypeestates
eslc_molconnz_estate_get_grouptypehestate
eslc_molconnz_estate_get_all_grouptypehestates
eslc_molconnz_estate_get_minimumgrouptypeestate
eslc_molconnz_estate_get_minimumgrouptypehestate
eslc_molconnz_estate_get_all_minimumgrouptypeestates
eslc_molconnz_estate_get_all_minimumgrouptypehestates
eslc_molconnz_estate_get_maximumgrouptypeestate
eslc_molconnz_estate_get_maximumgrouptypehestate
eslc_molconnz_estate_get_all_maximumgrouptypeestates
eslc_molconnz_estate_get_all_maximumgrouptypehestates
E-State Group Methods
eslc_molconnz_estate_atom_find_group_parentatom
eslc_molconnz_estate_find_all_group_parentatoms
eslc_molconnz_estate_parentatom_find_groupmembers
eslc_molconnz_estate_find_groupreport_header
eslc_molconnz_estate_find_groupreport_string
eslc_molconnz_estate_find_nonzerogrouptypes
eslc_molconnz_estate_find_nonzerogrouptypes_union
eslc_molconnz_estate_find_nonzerogrouptypes_intersection
eslc_molconnz_estate_find_grouptypeestates_string
eslc_molconnz_estate_find_grouptypehestates_string
eslc_molconnz_estate_find_grouptypes_namestring
eslc_molconnz_estate_find_grouptypecounts_string
eslc_molconnz_estate_find_minimumgrouptypeestates_string
eslc_molconnz_estate_find_minimumgrouptypehestates_string
eslc_molconnz_estate_find_maximumgrouptypeestates_string
eslc_molconnz_estate_find_maximumgrouptypehestates_string
eslc_molconnz_estate_find_grouptypecounts_CSVstring
eslc_molconnz_estate_find_all_grouptypecounts_CSVstring
eslc_molconnz_estate_find_grouptypeestates_CSVstring
eslc_molconnz_estate_find_all_grouptypeestates_CSVstring
eslc_molconnz_estate_find_grouptypehestates_CSVstring
eslc_molconnz_estate_find_all_grouptypehestates_CSVstring
eslc_molconnz_estate_find_minimumgrouptypeestates_CSVstring
eslc_molconnz_estate_find_all_minimumgrouptypeestates_CSVstring
eslc_molconnz_estate_find_maximumgrouptypeestates_CSVstring
eslc_molconnz_estate_find_all_maximumgrouptypeestates_CSVstring
eslc_molconnz_estate_find_minimumgrouptypehestates_CSVstring
eslc_molconnz_estate_find_all_minimumgrouptypehestates_CSVstring
eslc_molconnz_estate_find_maximumgrouptypehestates_CSVstring
eslc_molconnz_estate_find_all_maximumgrouptypehestates_CSVstring
eslc_molconnz_estate_find_grouptypeestates_CSVnamestring
eslc_molconnz_estate_find_all_grouptypeestates_CSVnamestring
eslc_molconnz_estate_find_grouptypehestates_CSVnamestring
eslc_molconnz_estate_find_all_grouptypehestates_CSVnamestring
eslc_molconnz_estate_find_grouptypecounts_CSVnamestring
eslc_molconnz_estate_find_all_grouptypecounts_CSVnamestring
eslc_molconnz_estate_find_minimumgrouptypeestates_CSVnamestring
eslc_molconnz_estate_find_all_minimumgrouptypeestates_CSVnamestring
eslc_molconnz_estate_find_minimumgrouptypehestates_CSVnamestring
eslc_molconnz_estate_find_all_minimumgrouptypehestates_CSVnamestring
eslc_molconnz_estate_find_maximumgrouptypeestates_CSVnamestring
eslc_molconnz_estate_find_all_maximumgrouptypeestates_CSVnamestring
eslc_molconnz_estate_find_maximumgrouptypehestates_CSVnamestring
eslc_molconnz_estate_find_all_maximumgrouptypehestates_CSVnamestring
E-State Edge Properties
eslc_molconnz_estate_atom_atom_get_edge
eslc_molconnz_estate_edge_get_atoms
eslc_molconnz_estate_atom_atom_get_edgeestate
eslc_molconnz_estate_edge_get_edgeestate
eslc_molconnz_estate_atom_atom_get_edgetypecode
eslc_molconnz_estate_edge_get_edgetypecode
E-State Edge Methods
eslc_molconnz_estate_edge_find_edgetypename
eslc_molconnz_estate_atom_atom_find_edgetypename
Chi Properties
eslc_molconnz_chi_set_maximumchiorder
eslc_molconnz_chi_get_maximumchiorder
eslc_molconnz_chi_set_topologicalfunction
eslc_molconnz_chi_get_topologicalfunction
eslc_molconnz_chi_set_connectivityformalism
eslc_molconnz_chi_get_connectivityformalism
eslc_molconnz_chi_set_topologicalformalism
eslc_molconnz_chi_get_topologicalformalism
eslc_molconnz_chi_get_X0
eslc_molconnz_chi_get_X1
eslc_molconnz_chi_get_X2
eslc_molconnz_chi_get_Xpn
eslc_molconnz_chi_get_all_Xps
eslc_molconnz_chi_get_Xv0
eslc_molconnz_chi_get_Xv1
eslc_molconnz_chi_get_Xv2
eslc_molconnz_chi_get_Xvpn
eslc_molconnz_chi_get_all_Xvps
eslc_molconnz_chi_get_Xc3
eslc_molconnz_chi_get_Xc4
eslc_molconnz_chi_get_Xpc4
eslc_molconnz_chi_get_Xchn
eslc_molconnz_chi_get_all_Xchs
eslc_molconnz_chi_get_Xvc3
eslc_molconnz_chi_get_Xvc4
eslc_molconnz_chi_get_Xvpc4
eslc_molconnz_chi_get_Xvchn
eslc_molconnz_chi_get_all_Xvchs
eslc_molconnz_chi_get_dX0
eslc_molconnz_chi_get_dX1
eslc_molconnz_chi_get_dX2
eslc_molconnz_chi_get_dXpn
eslc_molconnz_chi_get_all_dXps
eslc_molconnz_chi_get_dXv0
eslc_molconnz_chi_get_dXv1
eslc_molconnz_chi_get_dXv2
eslc_molconnz_chi_get_dXvpn
eslc_molconnz_chi_get_all_dXvps
eslc_molconnz_chi_get_nX0
eslc_molconnz_chi_get_nX1
eslc_molconnz_chi_get_nX2
eslc_molconnz_chi_get_nXpn
eslc_molconnz_chi_get_all_nXps
eslc_molconnz_chi_get_nXc3
eslc_molconnz_chi_get_nXc4
eslc_molconnz_chi_get_nXpc4
eslc_molconnz_chi_get_nXchn
eslc_molconnz_chi_get_all_nXchs
eslc_molconnz_chi_get_knotp
eslc_molconnz_chi_get_knotpv
eslc_molconnz_chi_get_graphcomplexity
Chi Methods
eslc_molconnz_chi_find_Xp_string
eslc_molconnz_chi_find_Xvp_string
eslc_molconnz_chi_find_Xc_Xpc_Xch_string
eslc_molconnz_chi_find_Xvc_Xvpc_Xvch_string
eslc_molconnz_chi_find_dXp_string
eslc_molconnz_chi_find_dXvp_string
eslc_molconnz_chi_find_nXp_string
eslc_molconnz_chi_find_nXc_nXpc_nXch_string
eslc_molconnz_chi_find_Xp_namestring
eslc_molconnz_chi_find_Xvp_namestring
eslc_molconnz_chi_find_Xc_Xpc_Xch_namestring
eslc_molconnz_chi_find_Xvc_Xvpc_Xvch_namestring
eslc_molconnz_chi_find_dXp_namestring
eslc_molconnz_chi_find_dXvp_namestring
eslc_molconnz_chi_find_nXp_namestring
eslc_molconnz_chi_find_nXc_nXpc_nXch_namestring
eslc_molconnz_chi_find_Xp_CSVstring
eslc_molconnz_chi_find_Xvp_CSVstring
eslc_molconnz_chi_find_Xc_Xpc_Xch_CSVstring
eslc_molconnz_chi_find_Xvc_Xvpc_Xvch_CSVstring
eslc_molconnz_chi_find_dXp_CSVstring
eslc_molconnz_chi_find_dXvp_CSVstring
eslc_molconnz_chi_find_nXp_CSVstring
eslc_molconnz_chi_find_nXc_nXpc_nXch_CSVstring
eslc_molconnz_chi_find_Xp_CSVnamestring
eslc_molconnz_chi_find_Xvp_CSVnamestring
eslc_molconnz_chi_find_Xc_Xpc_Xch_CSVnamestring
eslc_molconnz_chi_find_Xvc_Xvpc_Xvch_CSVnamestring
eslc_molconnz_chi_find_dXp_CSVnamestring
eslc_molconnz_chi_find_dXvp_CSVnamestring
eslc_molconnz_chi_find_nXp_CSVnamestring
eslc_molconnz_chi_find_nXc_nXpc_nXch_CSVnamestring
Kappa Properties
eslc_molconnz_kappa_get_k0
eslc_molconnz_kappa_get_k1
eslc_molconnz_kappa_get_k2
eslc_molconnz_kappa_get_k3
eslc_molconnz_kappa_get_ka1
eslc_molconnz_kappa_get_ka2
eslc_molconnz_kappa_get_ka3
eslc_molconnz_kappa_get_all_kappas
eslc_molconnz_kappa_get_phia
Kappa Methods
eslc_molconnz_kappa_find_kappa_string
eslc_molconnz_kappa_find_kappa_namestring
eslc_molconnz_kappa_find_kappa_CSVstring
eslc_molconnz_kappa_find_kappa_CSVnamestring
Topology Properties
eslc_molconnz_topology_get_W
eslc_molconnz_topology_get_Wp
eslc_molconnz_topology_get_Pf
eslc_molconnz_topology_get_WT
eslc_molconnz_topology_get_Tg
eslc_molconnz_topology_get_Tg3
eslc_molconnz_topology_get_Tm
eslc_molconnz_topology_get_Tm3
eslc_molconnz_topology_get_IDC
eslc_molconnz_topology_get_IDCbar
eslc_molconnz_topology_get_IDW
eslc_molconnz_topology_get_IDWbar
eslc_molconnz_topology_get_Qs
eslc_molconnz_topology_get_Qsv
eslc_molconnz_topology_get_Qv
eslc_molconnz_topology_get_shannonindex
eslc_molconnz_topology_get_informationcontent
eslc_molconnz_topology_get_totalvalencetopoindex
eslc_molconnz_topology_get_redundancy
eslc_molconnz_topology_get_atomsymmetryclasses
eslc_molconnz_topology_symmetryclass_get_count
eslc_molconnz_topology_symmetryclass_get_all_counts
eslc_molconnz_topology_symmetryclass_get_atomnumbers
Topology Methods
eslc_molconnz_topology_find_symmetryreportstring
eslc_molconnz_topology_find_symmetryreportheader
Ring Properties
eslc_molconnz_ring_get_type
eslc_molconnz_ring_get_all_types
eslc_molconnz_ring_get_size
eslc_molconnz_ring_get_all_sizes
eslc_molconnz_ring_get_aromaticity
eslc_molconnz_ring_get_all_aromaticities
eslc_molconnz_ring_get_atomnumbers
Ring Methods
eslc_molconnz_ring_find_ringreportstring
eslc_molconnz_ring_find_ringreportheader
Molconn-Z 3.50 Legacy
eslc_molconnz_print_350_Sfile_data
eslc_molconnz_print_350_Sfile_names
eslc_molconnz_350_Sfile_set_all_records
eslc_molconnz_350_Sfile_unset_all_records
eslc_molconnz_350_Sfile_set_record
eslc_molconnz_350_Sfile_unset_record
Molconn-Z 4.00 Output
eslc_molconnz_write_400_Sfile_data
eslc_molconnz_write_400_Sfile_names
eslc_molconnz_400_Sfile_set_all_records
eslc_molconnz_400_Sfile_set_useful_records
eslc_molconnz_400_Sfile_unset_all_records
eslc_molconnz_400_Sfile_set_record
eslc_molconnz_400_Sfile_unset_record
eslc_molconnz_write_400_edge_data

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Molconn-Z Grid Objects

Molconn-Z Grid Creation
eslc_molconnz_init_grid_map
eslc_molconnz_grid_calculate_estate_map
eslc_molconnz_grid_calculate_hestate_map
Molconn-Z Grid Properties
eslc_molconnz_grid_get_map
eslc_molconnz_grid_get_molecule
eslc_molconnz_grid_get_molconnz
eslc_molconnz_grid_set_distancefunction_form
eslc_molconnz_grid_get_distancefunction_form
eslc_molconnz_grid_set_distancefunction_n
eslc_molconnz_grid_get_distancefunction_n
eslc_molconnz_grid_set_distancefunction_m
eslc_molconnz_grid_get_distancefunction_m
eslc_molconnz_grid_set_maptype
eslc_molconnz_grid_get_maptype
eslc_molconnz_grid_set_volumeaverage_on
eslc_molconnz_grid_set_volumeaverage_off
eslc_molconnz_grid_get_volumeaverage
eslc_molconnz_grid_set_gridlimits_on
eslc_molconnz_grid_set_gridlimits_off
eslc_molconnz_grid_get_gridlimits
eslc_molconnz_grid_set_grid_hi
eslc_molconnz_grid_get_grid_hi
eslc_molconnz_grid_set_grid_lo
eslc_molconnz_grid_get_grid_lo
eslc_molconnz_grid_set_rcutoff
eslc_molconnz_grid_get_rcutoff
eslc_molconnz_grid_set_vdw_limit
eslc_molconnz_grid_get_vdw_limit

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