Daylight Toolkit
Reference Manual
Daylight Toolkit Functions
dt_alloc_conformation - allocate a new conformation object
dt_alloc_depiction - allocate a new depiction object
dt_bondstyle - retrieve the style of a bond in a depiction
dt_calcxy - compute planar coordinates for a depiction
dt_compressed - retrieve the compressed attribute of a depiction
dt_depict - draw a two-dimensional rendition of a molecule or reaction
dt_frame - retrieve the frame attribute of a depiction
dt_framega - retrieve the graphics attribute of the depiction frame
dt_ga - retrieve the graphics attribute of an object
dt_getcoord - retrieve the coordinates of an object
dt_isomeric - retrieve the isomeric attribute of a depiction
dt_label1 - retrieve a string label
dt_label1ga - retrieve the graphics attribute of a string label
dt_label2 - retrieve a string label
dt_label2ga - retrieve the graphics attribute of a string label
dt_orient - retrieve the orientation property of a depiction
dt_project - project the coordinates of an object into a depiction plane
dt_rotate - rotate the coordinates of an object
dt_scale - scale the coordinates of an object
dt_schematic - retrieve the schematic attribute of a depiction
dt_setbondstyle - specify a chiral bond style of a depiction
dt_setbondstyles - set chiral bond styles of a depiction
dt_setcompressed - specify the compressed attribute of a depiction
dt_setcoord - specify the coordinates of an object
dt_setframe - specify the frame attribute of a depiction
dt_setframega - specify the graphics attribute for the frame of a depiction
dt_setga - specify the graphics attribute of an object in a depiction
dt_setisomeric - specify the isomeric attribute for a depiction
dt_setlabel1 - specify the label for an object in a depiction
dt_setlabel1ga - specify the label graphic attribute for an object in a depiction
dt_setlabel2 - specify the label of an object in a depiction
dt_setlabel2ga - specify the label graphics attribute for an object in a depiction
dt_setorient - specify the orient attribute of a depiction
dt_setschematic - specify the schematic attribute of a depiction
dt_setvisible - specify the visible attribute of an atom in a depiction
dt_translate - translate the coordinates of an object
dt_visible - retrieve the visible attribute of an atom in a depiction
dt_zerocoord - zero the coordinates of an object
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dt_fp_allocfp - allocate a new fingerprint
dt_fp_bitcount - count the number of set bits in a fingerprint
dt_fp_bitvalue - retrieve the value of a bit in a fingerprint
dt_fp_commonbitcount - compute the count of bits 'on' in common between two fingerprints
dt_fp_differencefp - compute a difference fingerprint for a reaction object
dt_fp_euclid - compute the euclidean distance between two fingerprints
dt_fp_fingertest - test a fingerprint for bitwise inclusion in another fingerprint
dt_fp_foldfp - fold a fingerprint zero or more times
dt_fp_generatefp - generate a fingerprint from an object
dt_fp_mindensity - retrieve the global minimum fingerprint density
dt_fp_minsize - retrieve the global minimum fingerprint size
dt_fp_nbits - retrieve the fingerprint size
dt_fp_obitcount - retrieve the number of set bits in an unfolded fingerprint
dt_fp_obits - retrieve the unfolded size of a fingerprint
dt_fp_partfp - generate a partial fingerprint
dt_fp_range - retrieve a range of bits from a fingerprint
dt_fp_setbitvalue - specify the value of a bit in a fingerprint
dt_fp_setmindensity - specify the global minimum fingerprint density
dt_fp_setminsize - specify the global minimum size of a fingerprint
dt_fp_setobitcount - specify the number of bits set in the unfolded fingerprint
dt_fp_setobits - specify the number of bits in the unfolded fingerprint
dt_fp_setrange - set a range of bitvalues in a fingerprint
dt_fp_setsize - set the global fingerprint size
dt_fp_similarity - compute the similarity coefficient of two fingerprints
dt_fp_size - retrieve the global fingerprint size
dt_fp_tanimoto - compute the tanimoto coefficient of two fingerprints
dt_fp_tversky - compute the Tversky coefficient of two fingerprints
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dt_alloc_http_server - create a HTTP service handler
dt_http_get - receive a HTTP request
dt_http_put - send a HTTP response
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dt_mer_action2name - return a string name for a Merlin action
dt_mer_alloc_column - create a column of data in a pool
dt_mer_alloc_hitlist - create a hitlist object
dt_mer_cellvalue - retrieve the value of a cell in a hitlist row and column
dt_mer_clear - clears a hitlist
dt_mer_combinehitlists - combine two hitlists
dt_mer_defaultsort - retrieves the default sort for a column
dt_mer_funcapplies - tests if a function can be applied to a column
dt_mer_function - retrieves the function used to create a column
dt_mer_function2name - return a string name for a Merlin function
dt_mer_getdata - retrieve a field item from a row of a hitlist
dt_mer_getnitems - retrieve the number of dataitems of given datatype
dt_mer_getroot - retrieve the root identifier of a hitlist item
dt_mer_hit2id - convert a hitlist index to a row identifier
dt_mer_id2hit - convert a row identifier to a hitlist index
dt_mer_invert - complement a hitlist with respect to a database
dt_mer_length - return the number of items in a hitlist
dt_mer_mvbottom - move an item to the bottom of a hitlist
dt_mer_mvtop - move an item to the top of a hitlist
dt_mer_nactions - retrieve the number of action capabilities
dt_mer_native - reset the row order of a hitlist to native order
dt_mer_nfunctions - retrieve the number of column function capabilities
dt_mer_nprogobs - retrieve the number of program objects
dt_mer_nsearches - retrieve the number of search capabilities
dt_mer_nsimilars - retrieve the number of similarity capabilities
dt_mer_nsorts - retrieve the number of sort capabilities
dt_mer_nsubselects - retrieve the number of subselection capabilities
dt_mer_nsuperselects - get the number of superstructure capabilities
dt_mer_numsearch - initiate a numeric search
dt_mer_progob2name - return the string name of a program object
dt_mer_progob_compare - invoke a program object comparison
dt_mer_progob_compareparams - retrieve parameter names and default values for a program object comparison
dt_mer_progob_compute - invoke a program object computation
dt_mer_progob_computeparams - retrieve parameter names and default values for a program object computation
dt_mer_reset - reset the row order of a hitlist to native order
dt_mer_reverse - reverse the row order of a hitlist
dt_mer_search2name - return a string name for a Merlin search capability
dt_mer_server - connect to a server
dt_mer_sethits - explicitly specify additional hits for a hitlist
dt_mer_similar2name - return a string name for a similarity measure
dt_mer_similarselect - initiate a similarity search
dt_mer_sort - initiate a sort
dt_mer_sort2name - return a string name for a Merlin sort
dt_mer_sortapplies - tests if a sort can be applied to a column
dt_mer_strsearch - initiate a string search
dt_mer_subselect - initiate a substructure search
dt_mer_subselect2name - return a string name for a Merlin substructure select
dt_mer_superselect - initiate a superstructure search
dt_mer_superselect2name - return a string name for a Merlin superstructure select
dt_mer_zapabove - delete rows before a specified row in a hitlist
dt_mer_zapbelow - delete rows beyond a specified row in a hitlist
dt_mer_zapna - delete rows with no data from a hitlist
dt_mer_zapnonunique - delete redundant rows from a hitlist
dt_set_server_timeout - specify the connection time out
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dt_alloc_program - allocate a new program object
dt_converse - communicate with a program object
dt_delimiter - retrieve the pipetalk delimiter for a program object
dt_setdelimiter - specify the pipetalk line delimiter
dt_welcome - retrieve a pipetalk welcome message
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dt_alloc_pathset - allocate a new pathset object
dt_alloc_vbind - allocate a vector binding
dt_commonsubstruct - Generates a SMARTS for the common substructure of a set
dt_getval - retrieve the value of a binding
dt_match - match a pattern against a target
dt_pattern - retrieve a reactant or product pattern from a reaction transform
dt_setval - bind a new value to a vector binding
dt_smartin - interpret a SMARTS string
dt_smarts_opt - optimize a SMARTS expression
dt_smirkin - interpret a string as a generic reaction
dt_transform - apply a reaction transform to an object
dt_umatch - match a pattern against an object
dt_utransform - apply a reaction transform to an object
dt_vmatch - match a pattern against an object
dt_xmatch - match a pattern against an object
dt_xtransform - apply a transform to a molecule or sequence
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dt_add - add an object to a set object
dt_addatom - add an atom to a molecule
dt_addbond - add a bond between two atoms to a molecule
dt_addcomponent - add a component object to a reaction object
dt_addh - add explicit hydrogens to a molecule
dt_adjunct - retrieve the adjunct object of an object
dt_alloc_integer - allocate a new integer object
dt_alloc_mol - allocate a new molecule object
dt_alloc_path - allocate a new path object
dt_alloc_reaction - allocate a new reaction object
dt_alloc_real - allocate a new real object
dt_alloc_seq - allocate a new sequence object
dt_alloc_string - allocate a new string object
dt_alloc_substruct - allocate a new substructure object
dt_ancestor - retrieve the ancestor object of an object
dt_append - append an object to the end of a compound object
dt_appendstring - append data to the string value of a named property
dt_appendstringvalue - Append a string to string value of an object
dt_arborder - retrieve the arbitrary order value for an atom
dt_arbsmiles - retrieve a SMILES string with arbitrarily ordered atoms
dt_arbstream - retrieve a stream of objects in an arbitrary order
dt_aromatic - test whether an object is aromatic
dt_ascii2binary - retrieve a binary string from its ascii representation
dt_atend - test if a compound object iteration is at its end
dt_atstart - test if a compound object iteration is at its start
dt_base - retrieve the base object of an object
dt_binary2ascii - retrieve an ascii representation of a binary string
dt_binary2asciilen - retrieve the length of an ascii representation of a binary string
dt_bond - retrieve the bond connecting two atoms
dt_bondorder - retrieve the bond order of a bond
dt_bondtype - retrieve the type of a bond
dt_boolean - retrieve the boolean value of a named property
dt_cansmiles - retrieve the canonical SMILES string of an object
dt_canstream - retrieve a stream of objects in canonical order
dt_charge - retrieve the formal charge of an atom
dt_check_license - test whether a Daylight product is licensed
dt_chiclass - retrieve the chiral class
dt_chiorder - retrieve the chiral order
dt_chiperm - permute a bond to first in a sequence of bonds preserving chirality
dt_chiseq - retrieve a stream of bonds having specified chirality
dt_chival - compute the chiral value around an atom
dt_copy - make a copy of an object
dt_count - return the number of objects of a type in a compound object
dt_dbo - compute the double-bond orientation between bonds
dt_dealloc - remove an object from the system
dt_delete - delete an object from a compound object
dt_errorclear - discard pending error messages
dt_errors - retrieve errors of severity or greater
dt_errorsave - store an error in the error queue
dt_errorworst - retrieve the level of the worst error recorded
dt_getmap - find all the atoms in a map class
dt_getrole - get the role an object plays in a reaction
dt_handle - retrieve the handle value of a named property
dt_hcount - retrieve the hydrogen count for an atom
dt_imp_hcount - retrieve the implicit hydrogen count of an atom
dt_info - retrieve information on an object
dt_insert - insert an object into a sequence
dt_integer - retrieve the integer value of a named property
dt_integervalue - retrieve the integer value of an object
dt_invalid - test if an object handle is invalid
dt_ischiral - test an atom for any chirality
dt_isohydro - retrieve the isomeric hydrogen atom
dt_mapped - test if two atoms are in the same map class
dt_member - test if an object is a member of a compound object
dt_mod_is_on - determine whether an object may be modified
dt_mod_off - specify that an object may not be modified
dt_mod_on - specify than an object may be modified
dt_molecule - return the molecule of an object
dt_molgraph - Modify a molecule or reaction by converting to its graph
dt_mp_initialize - initialize the toolkit for multithreading
dt_mp_lock - lock an object family
dt_mp_trylock - lock an object family
dt_mp_unlock - unlock an object family
dt_name - return the name of an object
dt_next - retrieve the next object in a compound object
dt_number - retrieve the atomic number of an atom object
dt_origstream - retrieve a stream of objects ordered as they were created
dt_parent - retrieve the parent object of an object
dt_propnames - retrieve the names of an object's properties
dt_proptype - retrieve the type of a named property
dt_real - retrieve the real value of a named property
dt_realvalue - retrieve the real value of an object
dt_remove - remove an object from a compound object
dt_reset - reset the iteration state of a compound object
dt_seqsort - sort objects in a sequence by string values
dt_setadjunct - specify the adjunct value of an object
dt_setarborder - specify the arbitrary order of an atom in an object
dt_setaromatic - specify the aromaticity of an atom object
dt_setbondorder - specify the bond order of a bond object
dt_setbondtype - specify the type of a bond object
dt_setboolean - specify the boolean value of a named property
dt_setcharge - specify the charge of an atom object
dt_setchival - specify the chiral value of an atom object
dt_setdbo - specify the double bond orientation for three bonds
dt_sethandle - specify the handle value for a named property
dt_setimp_hcount - specify the implicit hydrogen count for an atom object
dt_setinteger - specify the integer value of a named property
dt_setintegervalue - specify the integer value for an object
dt_setmap - merge the reaction map classes of two atoms
dt_setnumber - specify the atomic number of an atom object
dt_setreal - specify the real value of a named property
dt_setrealvalue - specify the real value of an object
dt_setstring - set the string value of a named property
dt_setstringvalue - specify the string value of an object
dt_setweight - specify the atomic weight of an atom
dt_smilin - interpret a SMILES string
dt_smilin_addh - interpret a SMILES string, add selected hydrogens
dt_smilinerrors - return all errors related to smiles parsing
dt_stream - allocate a stream object
dt_string - return the string value of a named property of an object
dt_stringvalue - return the string value of an object
dt_suppressh - remove explicit hydrogens from a molecule
dt_symbol - find the symbolic name for an object
dt_symclass - find the symmetry class of an atom
dt_symorder - find the symmetry order for an atom
dt_toend - advance to the end of an object
dt_type - return the type of an object
dt_typename - return the type name of an object
dt_uid - find the 'unique ID' of an object
dt_uidrange - find the maximum 'unique ID' in an object
dt_vh_stop_here - invalid handle exception
dt_weight - return the atomic weight of an atom
dt_xatom - find the atom across a bond from an atom
dt_xsmiles - retrieve the exchange SMILES string of an object
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dt_abort - abort a server background task
dt_briefname - retrieve the datatype's briefname
dt_comments - retrieve the datatype comments of a datatype object
dt_continue - continue a task in progress
dt_database - find the database of an object
dt_datatype - find the datatype of an object
dt_description - retrieve the datatype description dataitem
dt_dfnorm - tests if an object was normalized in a particular way
dt_dfnormdata - retrieve extra data for a normalization
dt_done_when - estimate completion time for a task
dt_evict - evict clients from a server
dt_exists - test to see if a database exists
dt_fieldtype - retrieve the fieldtype associated with an object
dt_getdatabases - get the current list of databases in a server's search path
dt_getdatatype - get a datatype definition associated with a tag
dt_getpasswords - get the passwords for a server
dt_getsearchpath - get the current database search path
dt_getusers - get the current list of users of an object
dt_hold - mark an object as held
dt_isheld - test if an object is marked as held
dt_isopen - test if a database is open
dt_ispublic - test if a database is public
dt_membership - retrieve the membership of a datatype
dt_open - open a database
dt_owner - return the owner attribute of a datatype
dt_ping - test a server's ability to respond
dt_release - release an object from a server's retained list
dt_server - find the server which owns an object
dt_set_server_timeout - specify the connection time out
dt_setmessage - notify users of a Thor or Merlin database
dt_setpassword - specify entries in a password file
dt_setsearchpath - specify the search path used for database lookup
dt_summary - find the datatype summary of an object
dt_tag - return the datatype tag of an object
dt_thor_alloc_dataitem - allocate a new dataitem object in a TDT
dt_thor_autocrunch_limit - specify the trigger for automatic unused space recovery
dt_thor_cache - specify the caching strategy for a database
dt_thor_cachecontrol - specify the caching strategy for a database
dt_thor_cachesync - write all cached data to disk
dt_thor_create - see dt_thor_createdb
dt_thor_createdb - create a new THOR database
dt_thor_crunchdata - recover unused space from a database
dt_thor_crunchxref - recover unused space from the cross-reference data
dt_thor_database - see dt_database
dt_thor_datatype - see dt_datatype
dt_thor_destroy - permanently removes a database
dt_thor_dfnorm - see dt_dfnorm
dt_thor_dfnormdata - see dt_dfnormdata
dt_thor_dtypes_db - see dt_thor_getauxillarydb
dt_thor_getauxillarydb - return the name of an auxiliary database
dt_thor_getdatatype - see dt_getdatatype
dt_thor_indir_db - see dt_thor_getauxillarydb
dt_thor_indirect_hint - specify the "hint" for indirect data fetching
dt_thor_moveitem - move an object within a TDT
dt_thor_ping - see dt_ping
dt_thor_raw_datafield - return the value of a datafield as a string
dt_thor_readonly - return TRUE if a database is read-only
dt_thor_server - connect to a server
dt_thor_set_dtypes_db - see dt_thor_setauxillarydb
dt_thor_set_indir_db - see dt_thor_setauxillarydb
dt_thor_setauxillarydb - modify the name of an auxiliary database
dt_thor_setreadonly - manipulate the "readonly" state of a database
dt_thor_settdtlocking - manipulate the "record locking" property of a database
dt_thor_str2tdt - convert a string into a TDT
dt_thor_tdt2str - convert a TDT into a string representation
dt_thor_tdtdelete - see dt_thor_tdtremove
dt_thor_tdtget - retrieve a TDT from a database
dt_thor_tdtget_raw - retrieve a TDT from a database as a string
dt_thor_tdtlockedby - determine who locked a TDT
dt_thor_tdtlocking - determine if record locking is enforced for a database
dt_thor_tdtmerge - merge one TDT with another
dt_thor_tdtput - insert a TDT into a database
dt_thor_tdtput_raw - insert a string into a database
dt_thor_tdtputforced - see dt_thor_tdtput
dt_thor_tdtputraw - see dt_thor_tdtput_raw
dt_thor_tdtremove - remove a TDT from a database
dt_thor_tdtremove_raw - remove a TDT from a database
dt_thor_tdtrevise - rewrite a TDT in preparation for storage
dt_thor_xrefget - retrieve a cross-reference from a database
dw_3d - 3d "Trackball" widget
dw_depict - Depict widget
dw_edgar - Edit Graphics Attributes widget
dw_file - File widget
dw_font - Font utility
dw_grins - GRINS widget
dw_help - Help widget
dw_msg - Message widget
dw_status - Status widget
dw_tdt - TDT widget
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