Package schrodinger :: Package application :: Package desmond :: Package packages :: Package msys :: Module inchi

Module inchi

Functions

Strings(mol, add_hydrogen=False, include_stereo=False, without_fixed_hydrogen=False)
invokes the inchi-1 program and returns the inchi strings for each unique fragment in the chemical system.

InChI(mol, FixedH=False, SNon=False, DoNotAddH=False)
compute the inchi for the given component and return the InChI, InChIKey, and AuxInfo as a named tuple.

Variables

[hide private]

_inchi_exe = _inchi_exe.split()

StandardInchi = collections.namedtuple('StandardInchi', 'InChI...

Variables Details

[hide private]

StandardInchi

Value:

collections.namedtuple('StandardInchi', 'InChI AuxInfo InChIKey')