Release Date: 1 February 2008
Nameautorules - automatically generate SMARTS rules for rubicon
Unix Synopsisautorules [-u] [-v]
DescriptionThe autorules(1) program reads conformations as input and writes a rule file as output. The input file is a "training set" of conformations. Autorules uses every conformation in the training set to determine distance-geometry limits.
A thorough discussion of rubicon distance-geometry rules is beyond the scope of this document. See the "Rubicon Reference Manual" for more information.
Options-u Produce (unsigned) volume rules.
Unsigned volumes of branches and quads provide additional constraints, but add considerably to the size of the rule file (and much of the information is redundant). The default is not to produce unsigned volume rules.-v Verbose.
Add comments to the output file showing SMILES of structures resulting in extremal limits. This option increases the size of the rule file and is useful if you are going to examine it manually. Default is not to produce extremal SMILES as comments.
Return ValueReturns status 0 if all goes well, or 1 if a problem is detected.
Daylight Licenseprograms: rubicon
Related Topicsrubicon(1) licensing(5)
Daylight Theory Manual (SMILES and SMARTS chapters)
Rubicon Reference Manual
BugsDoesn't use regular Daylight Options. You must have access to a valid license using one or more of the licensing environment variables DY_LICENSEDATA, DY_LICENSEDIR, DY_DALI_SERVER, DY_DALI_AUTHORITY.