multicats

             ************************************************
             +         -----  multicats v.1.0 -----         +
             + configurable CATS topological pharmacophore  +
             ************************************************
             +  usage:                                      +
             +   multicats [options] < infile > outfile   +
             +                                              +
             +  default behaviour : prints vector           +
             +                                              +
             +  options:                                    +
             +   -p [filename] : print tanimoto distance    +
             +                   from templates in filename +
             +   -i [j,n,m,s]  : input format               +
             +   -m [distance] : max topological distance   +
             +                   to consider (default=10)   +
             +   -d [t,v]      : similarity distance func.  +
             +   -t [types]    : atom types to consider     +
             +   -h            : display this help          +
             +                                              +
             + + formats:                                   +
             +    [j]uice, [m]ol, [s]mile. default : smiles +
             + + distance functions:                        +
             +    [t]animoto, t[v]ersky. default : tanimoto +
             + + atom types :                               +
             +    [d]onor,[a]cceptor,[p]ositively charged,  +
             +    [n]egatively charged, [l]ipophilic,       +
             +    a[r]omatic,                               +
             +    Order plays a role. consult file!         +
             +    default : lpnda . In that order           +
             +                                              +
             +                                              +
             ************************************************
             +        (c) 2004 Vladimir Jose Sykora         +
             ************************************************