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- absoluteChirality(atomName, bondOrderFile=None, verbose=False)
- Determine S or R absolute configuration. Return value is a tuple of
center name, tuple of ordered bond atom names, and string representing
absolute chirality.
- getBondParams(simulation)
- Return full matrix mapping chemical type pairs to bond parameters
- readBondOrders(filename)
- Read entries from a bond order file. Entries have the 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.
- reportChiralities(centers, bondOderFile=None)
- Return a nicely formatted string reporting the chirality of each chiral
center specified in centers.
- sign(v)
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