Table of Contents

Class: inchi ../bkchem/oasa/oasa/inchi-experimental.py
Base Classes   
plugin
Methods   
__init__
cleanup
get_layer
get_number_of_hydrogens_in_hydrogen_layer
get_structure
process_forced_charges
put_it_all_together
read_charge_layer
read_connectivity_layer
read_hydrogen_layer
read_inchi
read_protonation_layer
read_sum_layer
set_structure
split_layers
  __init__ 
__init__ ( self,  structure=None )

  cleanup 
cleanup ( self )

  get_layer 
get_layer ( self,  prefix )

  get_number_of_hydrogens_in_hydrogen_layer 
get_number_of_hydrogens_in_hydrogen_layer ( self )

Exceptions   
oasa_not_implemented_error( "INChI", "multiple compound systems are not supported by the library" )
  get_structure 
get_structure ( self )

  process_forced_charges 
process_forced_charges ( self )

this marks the charges that are forced by the connectivity and thus helps process zwitrions

  put_it_all_together 
put_it_all_together ( self )

  read_charge_layer 
read_charge_layer ( self )

  read_connectivity_layer 
read_connectivity_layer ( self )

  read_hydrogen_layer 
read_hydrogen_layer ( self,  run=0 )

  read_inchi 
read_inchi ( self,  text )

Exceptions   
ValueError, "this version of INChI is not supported - %s" % self.layers [ 0 ]
  read_protonation_layer 
read_protonation_layer ( self )

  read_sum_layer 
read_sum_layer ( self )

Exceptions   
oasa_not_implemented_error( "INChI", "multiple compound systems are not supported by the library" )
  set_structure 
set_structure ( self,  structure )

  split_layers 
split_layers ( self,  text )

Exceptions   
"no '%s' tag found in xml string" % name
"no structures found in xml string %s" % text

Table of Contents

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