DayCart Functions, Operators and Indexes

General Purpose Functions

ddpackage.fsetdebug - set DayCart debug level
ddpackage.ftestlicense - test DayCart license validity
ddpackage.finfo - request DayCart package info
ddpackage.fsetinfo - set DayCart session level options
ddpackage.fgeterrors - return error strings from the toolkit error queue

Molecule/Reaction Functions and Analogous Operators

ddpackage.fsmi2cansmi / smi2cansmi - canonicalize SMILES
ddpackage.fsmi2xsmi / smi2xsmi - convert to exchange SMILES
ddpackage.fsmi2netch / smi2netch - determine the net charge for a SMILES
ddpackage.fsmi2hcount / smi2hcount - determine the total hydrogen count
ddpackage.fsmi2mf / smi2mf - determine the molecular formula for a SMILES
ddpackage.fsmi2amw / smi2amw - calculate the average molecular weight
ddpackage.fsmi2pmw / smi2pmw - calculate the high-precision molecular weight
ddpackage.fsmi2graph / smi2graph - generate a graph SMILES, with charges and bonding removed
ddpackage.fvcs_desalt / vcs_desalt - remove salt fragments from a SMILES
ddpackage.fvcs_normalize / vcs_normalize - SMIRKS based structure normalization
ddpackage.fgen_molecules / gen_molecules - produce molecules which result from a transformation
ddpackage.fgen_reactions / gen_reactions - produce complete reactions which result from a transformation

Fingerprint Functions and Analogous Operators

ddpackage.fsmi2fp / smi2fp - calculate a fingerprint
ddpackage.fsmi2xfp / smi2xfp - calculate a difference fingerprint
ddpackage.ffoldfp / foldfp - fold a fingerprint
ddpackage.fbitcount / bitcount - determine the number of bits in a fingerprint
ddpackage.fnbits / nbits - determine the total size of a fingerprint
ddpackage.fisfp / isfp - determine if a string is fingerprint
ddpackage.fatomnorm / atomnorm - atom normalization
ddpackage.fbondnorm / bondnorm - bond normalization
ddpackage.fpartnorm / partnorm - component normalization

Comparison Functions and Analogous Operators

ddpackage.fexact / exact - true if input strings are identical
ddpackage.fgraph / graph - true if input SMILES have same canonical graph
ddpackage.ftautomer / tautomer - true if input SMILES are tautomeric
ddpackage.fusmiles / usmiles - true if input SMILES share the same unique canonical SMILES
ddpackage.fasmiles / asmiles - true if input SMILES share the same absolute canonical SMILES
ddpackage.fcomponent / component - true if the second SMILES is a component of the first SMILES
ddpackage.freactant / reactant - true if the second argument is a reactant of the reaction SMILES
ddpackage.fagent / agent - true if the second argument is an agent of the reaction SMILES
ddpackage.fproduct / product - true if the second argument is a product of the reaction SMILES
ddpackage.fcontains / contains - true if the second SMILES is a substructure of the first SMILES
ddpackage.fisin / isin - true if the first SMILES is a substructure of the second SMILES
ddpackage.fmatches / matches - true if the SMARTS matches a given SMILES
ddpackage.feuclid / euclid - calculate the euclidean distance between two SMILES or fingerprints
ddpackage.ftanimoto / tanimoto - calculate the tanimoto distance between two SMILES or fingerprints
ddpackage.ftversky / tversky - calculate the tversky distance between two SMILES or fingerprints
ddpackage.fsimilarity / similarity - similarity or distance between two fingerprints or SMILES
ddpackage.ffingertest / fingertest - true if all "on" bits in the second fingerprint or SMILES are also on in the first

Program Object Function

ddpackage.fprogob - access a DayCart program object

Extensible Indexes

ddexact - Exact Lookup (simple string comparison)
ddgraph - Graph and Tautomer (graph, hydrogen count and net charge)
ddrole - Role (molecule component and reaction role)
ddblob - SMARTS and Similarity search (SMILES and fingerprints)