eduSoft LC Toolkit Programmers' Guide

(Return to main menu)

Molecule Objects

Molecule Header File
Molecule Creation
eslc_create_molecule
eslc_delete_molecule
eslc_molecule_copy_molecule
eslc_molecule_copy_to_biomolecule
eslc_molecule_copy_hydrogensuppressedmolecule
eslc_molecule_copy_essentialatomsonlymolecule
eslc_molecule_create_taff_water
eslc_molecule_create_taff_water
Molecule Attributes
eslc_set_molecule_name
eslc_get_molecule_name
eslc_bit_molecule_name
eslc_set_molecule_forcefield
eslc_get_molecule_forcefield
eslc_set_molecule_atomcount
eslc_get_molecule_atomcount
eslc_bit_molecule_atomcount
eslc_get_molecule_atoms
eslc_bit_molecule_atoms
eslc_set_molecule_bondcount
eslc_get_molecule_bondcount
eslc_bit_molecule_bondcount
Molecule Methods
eslc_molecule_create_atoms
eslc_molecule_delete_atoms
eslc_molecule_verify_connections
eslc_molecule_calculate_molweight
eslc_get_molecule_molweight
eslc_bit_molecule_molweight
eslc_calculate_molecule_formula
eslc_molecule_find_formula_string
eslc_bit_molecule_formula
eslc_molecule_find_all_waters
eslc_molecule_find_atomcount_by_atomicnumber
eslc_molecule_find_heavyatomcount
eslc_molecule_find_essentialatomcount
eslc_molecule_find_organicatomcount
eslc_molecule_find_nonorganicatomcount
eslc_molecule_find_alkalimetalatomcount
eslc_molecule_find_transitionmetalatomcount
eslc_molecule_find_lanthanidemetalatomcount
eslc_molecule_find_actinidemetalatomcount
eslc_molecule_find_all_rotatablepolarhydrogens
eslc_molecule_find_all_XR2
eslc_molecule_find_all_RXH
eslc_molecule_find_all_carboxylates
eslc_molecule_calculate_taffatomtypes
eslc_molecule_calculate_cvffatomtypes
eslc_molecule_translate
eslc_molecule_rotate
eslc_molecule_calculate_centerofgravity
eslc_molecule_range_find_atomcount
eslc_molecule_range_find_allatoms
eslc_molecule_range_find_monomercount
eslc_molecule_range_find_allmonomers
eslc_molecule_range_find_allmonomernumbers

(Return to main menu)

BioMolecule Objects

BioMolecule Creation
eslc_create_biomolecule
eslc_delete_biomolecule
eslc_biomolecule_copy_biomolecule
eslc_biomolecule_copy_hydrogensuppressedbiomolecule
eslc_biomolecule_copy_essentialatomsonlybiomolecule
eslc_biomolecule_copy_specifiedmonomersbiomolecule
BioMolecule Attributes
eslc_set_biomolecule_name
eslc_get_biomolecule_name
eslc_bit_biomolecule_name
eslc_set_biomolecule_atomcount
eslc_get_biomolecule_atomcount
eslc_bit_biomolecule_atomcount
eslc_set_biomolecule_forcefield
eslc_get_biomolecule_forcefield
eslc_get_biomolecule_atoms
eslc_bit_biomolecule_atoms
eslc_set_biomolecule_bondcount
eslc_get_biomolecule_bondcount
eslc_bit_biomolecule_bondcount
eslc_set_biomolecule_monomercount
eslc_get_biomolecule_monomercount
eslc_bit_biomolecule_monomercount
eslc_get_biomolecule_all_monomers
eslc_get_biomolecule_monomer
BioMolecule Methods
eslc_biomolecule_create_atoms
eslc_biomolecule_delete_atoms
eslc_biomolecule_verify_connections
eslc_biomolecule_find_molweight
eslc_biomolecule_find_formula_string
eslc_biomolecule_find_heavyatomcount
eslc_biomolecule_find_essentialatomcount
eslc_biomolecule_find_all_waters
eslc_biomolecule_find_all_monomers_by_typeid
eslc_biomolecule_find_all_monomernumbers_by_typeid
eslc_biomolecule_find_all_monomers_by_terminationtype
eslc_biomolecule_find_all_monomernumbers_by_terminationtype
eslc_biomolecule_create_monomer
eslc_biomolecule_delete_monomer
eslc_biomolecule_add_molecule_as_monomer
eslc_biomolecule_find_all_rotatablepolarhydrogens
eslc_biomolecule_translate
eslc_biomolecule_rotate
eslc_biomolecule_calculate_centerofgravity
eslc_biomolecule_range_find_allmonomers
eslc_biomolecule_range_find_allmonomernumbers

(Return to main menu)

Monomer Objects

Monomer Header File
Monomer Creation
eslc_monomer_find_clone
Monomer Attributes
eslc_monomer_set_name
eslc_monomer_get_name
eslc_monomer_set_chainname
eslc_monomer_get_chainname
eslc_monomer_get_biomolecule
eslc_monomer_set_class
eslc_monomer_get_class
eslc_monomer_set_motif
eslc_monomer_get_motif
eslc_monomer_set_typeid
eslc_monomer_get_typeid
eslc_monomer_set_acidbase
eslc_monomer_get_acidbase
eslc_monomer_set_terminationtype
eslc_monomer_get_terminationtype
eslc_monomer_get_hydrogen_status
eslc_monomer_set_hydrogen_status
eslc_monomer_get_atomcount
eslc_monomer_set_all_atoms
eslc_monomer_get_all_atoms
eslc_monomer_get_molweight
Monomer Methods
eslc_monomer_typeid_find_typename
eslc_monomer_typeid_find_description
eslc_monomer_find_water
eslc_monomer_find_numerical_in_monomername
eslc_monomer_calculate_acidbase
eslc_monomer_calculate_terminationtype
eslc_monomer_typeid_calculate_class
eslc_monomer_calculate_hydrogenstatus
eslc_calculate_monomer_formula
eslc_monomer_calculate_molweight
eslc_find_monomer_formula_string
eslc_is_monomer_valid
eslc_monomer_find_hydrogencount
eslc_monomer_find_protonation
eslc_monomer_find_terminalprotonation
eslc_monomer_reassign_biomolecule
eslc_monomer_find_atomcount_by_atomicnumber
eslc_monomer_find_heavyatomcount
eslc_monomer_find_essentialatomcount
eslc_monomer_update_if_water
eslc_monomer_aa_his_check_typeid
eslc_monomer_calculate_protonmodelmultiplicity

(Return to main menu)

Atom Objects

Atom Header File
Atom Attributes
eslc_set_atom_element
eslc_get_atom_element
eslc_set_atom_all_elements
eslc_get_atom_all_elements
eslc_bit_atom_element
eslc_set_atom_atomicnumber
eslc_get_atom_atomicnumber
eslc_set_atom_all_atomicnumbers
eslc_get_atom_all_atomicnumbers
eslc_bit_atom_atomicnumber
eslc_set_atom_name
eslc_get_atom_name
eslc_set_atom_all_names
eslc_get_atom_pielectrons
eslc_set_atom_all_pielectrons
eslc_get_atom_all_pielectrons
eslc_bit_atom_pielectrons
eslc_set_atom_coordinates
eslc_get_atom_coordinates
eslc_set_atom_all_coordinates
eslc_get_atom_all_coordinates
eslc_bit_atom_coordinates
eslc_set_atom_formalcharge
eslc_get_atom_formalcharge
eslc_set_atom_all_formalcharges
eslc_get_atom_all_formalcharges
eslc_bit_atom_formalcharge
eslc_set_atom_partialcharge
eslc_get_atom_partialcharge
eslc_set_atom_all_partialcharges
eslc_get_atom_all_partialcharges
eslc_bit_atom_formalcharge
eslc_set_atom_typeid
eslc_get_atom_typeid
eslc_set_atom_all_typeids
eslc_get_atom_all_typeids
eslc_bit_atom_typeid
eslc_get_atom_all_monomers
eslc_set_atom_all_monomers
eslc_get_atom_monomer
eslc_set_atom_monomer
eslc_bit_atom_monomer
eslc_set_atom_isotope
eslc_get_atom_isotope
eslc_bit_atom_isotope
eslc_set_atom_vdwradius
eslc_get_atom_vdwradius
eslc_set_atom_all_vdwradii
eslc_get_atom_all_vdwradii
eslc_bit_atom_vdwradius
Bond Attributes
eslc_set_atom_connections
eslc_get_atom_connections
eslc_set_atom_all_connections
eslc_get_atom_all_connections
eslc_create_atom_atom_connection
eslc_bit_atom_connections
eslc_set_atom_bondorders
eslc_get_atom_all_bondorders
eslc_set_atom_atom_bondorder
eslc_get_atom_atom_bondorder
eslc_bit_atom_bondorders
Atom Methods
eslc_atom_calculate_all_hydrogencounts
eslc_atom_calculate_hydrogencount
eslc_atom_fix_all_hydrogencounts
eslc_atom_fix_hydrogencount
eslc_atom_calculate_all_pielectrons
eslc_atom_calculate_pielectrons
eslc_atom_find_explicithydrogencount
eslc_atom_find_alphafluorinecount
eslc_atom_find_betafluorinecount
eslc_atom_find_alphachlorinecount
eslc_atom_find_betachlorinecount
eslc_atom_find_alphabrominecount
eslc_atom_find_betabrominecount
eslc_atom_find_alphaiodinecount
eslc_atom_find_betaiodinecount
eslc_atom_find_alphaunsaturatedatomcount
eslc_atom_find_alphaunsaturatedcarboncount
eslc_atom_find_all_alphaandbetaatoms
eslc_atom_find_all_alphabetaandgammaatoms
eslc_atom_number_find_typename
eslc_atom_typeid_find_typename
eslc_atom_typename_find_typeid
eslc_atom_number_find_officialtafftypename
eslc_atom_typeid_find_officialtafftypename
eslc_atomname_find_atomnumber
eslc_atomname_monomer_find_atomnumber
eslc_atomname_monomername_find_atomnumber
eslc_atom_find_monomer_atoms
eslc_atom_range_find_allatoms
eslc_atom_range_find_moleculesincontact
eslc_atom_find_ringsize
eslc_atom_find_aromaticity
eslc_atom_range_find_hydrogenbonddonoratoms
eslc_atom_range_find_hydrogenbondacceptoratoms
eslc_atom_seed_find_bondedmolecule_atoms
eslc_atom_path_find_bondedmolecule_atoms
eslc_atom_find_fullspecificationstring
eslc_atom_taffbondtype_find_bondorder
eslc_atom_cvffbondtype_find_bondorder
eslc_atom_bondorder_find_taffbondtype
eslc_atom_bondorder_find_cvffbondtype
eslc_atom_bondorder_find_mconnbondtype
eslc_atom_typeid_find_hydrogenadjustedtypeid
eslc_atom_is_polarhydrogen
eslc_atom_is_nonpolarhydrogenalphatohetero
eslc_atom_is_nonpolarhydrogenonunsaturatedcenter
eslc_atom_typeid_update_atomproperties
eslc_find_atom_atom_distance
eslc_find_minimum_atom_molecule_distance
eslc_find_maximum_atom_molecule_distance
eslc_atom_torsion_find_rotatingatoms
eslc_atom_invent_name
eslc_atom_invent_all_names
eslc_atom_add_explicit_hydrogens
eslc_atom_delete_explicit_hydrogens
eslc_atom_find_explicithydrogens
eslc_atom_set_null_properties
eslc_atom_swingatom_find_anchoratom

(Return to main menu)