detChirality
Determine the chirality of centers in the specified PDB file.
Usage: detChirality [options] <pdb file>
where options are one or more of:
-psf <file.psf> - psf file- required.
-par <file.par> - load parameters to help in determining bond order.
-bondOrder <file.bo> - load explicitly defined bond order information.
This file consists of entry lines taking form:
double name1 name2
triple name1 name2
where name1 and name2 are atom names. By default all
bonds are single bonds, so they do not need to be
specified.
-centers <vals> - a space- or colon-separated list of atom names
specifying the the chiral centers to the queried.
By default, this list consists of all carbon
atoms.
-anchored - If this flag is not specified, the absolute
chirality is chosen to optimize the match with the
first structure. If this is set, absolute chirality
is not changed.