Daylight v4.9
Release Date: 1 February 2008

Object Synopsis

molecule -- object representing a molecule


A molecule object represents a molecule. It contains, as constituent parts, atom and bond object. It also contains cycles, a derived object.

Molecules are created in two ways: by reading in a SMILES string (dt_smilin(3)), or by allocating an empty molecule object (dt_alloc_mol(3)) and filling in its atoms and bonds.

Molecules can be contained as component parts of a reaction object. They can be added to a reaction (see dt_addcomponent(3)) or may be created as part of a reaction with dt_smilin(3). A molecule which is a component of a reaction will have the reaction as its parent object.

Molecule objects have a number of properties; see the Daylight Programmer's Manual for a general explanation.

Related Topics

atom(3ob) bond(3ob) cycle(3ob) stream(3ob) depiction(3ob) conformation(3ob) reaction(3ob)

dt_aromatic(3) dt_umatch(3) dt_setinteger(3) dt_typename(3) dt_alloc_depiction(3) dt_sethandle(3) dt_cansmiles(3) dt_integer(3) dt_mod_is_on(3) dt_alloc_path(3) dt_label2(3) dt_fp_partfp(3) dt_setga(3) dt_real(3) dt_smilin(3) dt_alloc_mol(3) dt_handle(3) dt_label2ga(3) dt_count(3) dt_setlabel2(3) dt_base(3) dt_mod_off(3) dt_match(3) dt_string(3) dt_fp_generatefp(3) dt_setstring(3) dt_setadjunct(3) dt_canstream(3) dt_stream(3) dt_xsmiles(3) dt_boolean(3) dt_setlabel1ga(3) dt_xmatch(3) dt_alloc_pathset(3) dt_setreal(3) dt_arbsmiles(3) dt_proptype(3) dt_vmatch(3) dt_alloc_conformation(3) dt_dealloc(3) dt_setlabel1(3) dt_uidrange(3) dt_label1ga(3) dt_alloc_substruct(3) dt_fp_differencefp(3) dt_copy(3) dt_setboolean(3) dt_suppressh(3) dt_addbond(3) dt_label1(3) dt_parent(3) dt_adjunct(3) dt_info(3) dt_uid(3) dt_addatom(3) dt_ga(3) dt_origstream(3) dt_addcomponent(3) dt_getrole(3) dt_molgraph(3) dt_commonsubstruct(3) dt_arbstream(3) dt_type(3) dt_molecule(3) dt_addh(3) dt_propnames(3) dt_appendstring(3) dt_smilin_addh(3) dt_mod_on(3)