Commit 2e63280f authored by jrgissing's avatar jrgissing
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Update fix_bond_react.txt

parent 68eab23c
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+8 −5
Original line number Diff line number Diff line
@@ -216,10 +216,13 @@ The map file is a text document with the following format:

A map file has a header and a body. The header of map file the
contains one mandatory keyword and three optional keywords. The
mandatory keyword is 'equivalences' and the optional keywords are
'edgeIDs' and 'deleteIDs' and 'customIDs':
mandatory keyword is 'equivalences':

N {equivalences} = # of atoms N in the reaction molecule templates :pre

The optional keywords are 'edgeIDs', 'deleteIDs', 'customIDs' and
'constraints':

N {equivalences} = # of atoms N in the reaction molecule templates
N {edgeIDs} = # of edge atoms N in the pre-reacted molecule template
N {deleteIDs} = # of atoms N that are specified for deletion
N {customIDs} = # of atoms N that are specified for a custom update
@@ -253,8 +256,8 @@ A sample map file is given below:

# this is a map file :pre

2 edgeIDs
7 equivalences :pre
7 equivalences
2 edgeIDs :pre

BondingIDs :pre