DayCart 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.fsmi2cansmi - canonicalize SMILES
ddpackage.fsmi2xsmi - convert to exchange SMILES
ddpackage.fsmi2netch - determine the net charge for a SMILES
ddpackage.fsmi2hcount - determine the total hydrogen count
ddpackage.fsmi2mf - determine the molecular formula for a SMILES
ddpackage.fsmi2amw - calculate the average molecular weight
ddpackage.fsmi2graph - generate a graph SMILES, with charges and bonding removed
ddpackage.fvcs_desalt - remove salt fragments from a SMILES
ddpackage.fvcs_normalize - SMIRKS based structure normalization
ddpackage.fsmi2fp - calculate a fingerprint
ddpackage.fsmi2xfp - calculate a difference fingerprint
ddpackage.ffoldfp - fold a fingerprint
ddpackage.fbitcount - determine the number of bits in a fingerprint
ddpackage.fnbits - determine the total size of a fingerprint
ddpackage.fisfp - determine if a string is fingerprint
ddpackage.fatomnorm - atom normalization
ddpackage.fbondnorm - bond normalization
ddpackage.fpartnorm - component normalization
ddpackage.fexact - true if input strings are identical
ddpackage.fgraph - true if input SMILES have same canonical graph
ddpackage.ftautomer - true if input SMILES are tautomeric
ddpackage.fusmiles - true if input SMILES share the same unique canonical SMILES
ddpackage.fasmiles - true if input SMILES share the same absolute canonical SMILES
ddpackage.fcomponent - true if the second SMILES is a component of the first SMILES
ddpackage.freactant - true if the second argument is a reactang of the reaction SMILES
ddpackage.fagent - true if the second argument is an agent of the reaction SMILES
ddpackage.fproduct - true if the second argument is a product of the reaction SMILES
ddpackage.fcontains - true if the second SMILES is a substructure of the first SMILES
ddpackage.fisin - true if the first SMILES is a substructure of the second SMILES
ddpackage.fmatches - true if the SMARTS matches a given SMILES
ddpackage.feuclid - calculate the euclidean distance between 2 SMILES or fingerprints
ddpackage.ftanimoto - calculate the tanimoto distance between 2 SMILES or fingerprints
ddpackage.ftveersky - calculate the tversky distance between 2 SMILES or fingerprints
ddpackage.ffingertest - true if all on bits in the second fingerprint or SMILES are also on in the first fingerprint or SMILES
ddpackage.fprogob - access a DayCart program object