Difference between revisions of "End-of-line"

Revision as of 07:22, 29 January 2019

NMReDATA tags use backslash("\") as end-of-line character. This is because some functions of CDK libraries sometimes ignore end-of-line and because the NMReDATA format needs an line separator we introduced the backslash. When reading tags, we have to ignore usual end-of-line character (ASCII code 10) except for Version 1 of the NMReDATA.

Tag should look like this...

>  <NMREDATA_ASSIGNMENT>
A, 48.3010, 1 ;the label "A" corresponds to the atom one which is the carbon of the CH2\
B, 20.3220, 2 ;atom two is the carbon of the CH3\
a, 2.6100, H3 ;"H3" refers to the hydrogen atom of atom 3 (the oxygen)\
b, 4.8020, H1 ;"H1" refers to the hydrogen atoms of atom 1 (of the CH2)\
c, 1.4010, H2\

(atom 3 would be the oxygen of ethanol) Only explicit H are allowed. No monomer unit, no “R” group.

but it may look like this

> <NMREDATA_ASSIGNMENT>

A, 48.3010, 1 ;the label "A" corresponds to the atom one which is the carbon of the CH2\
B, 20.3220, 

2 ;atom two is the carbon of the CH3\

a, 2.61
00, H3 ;"H3" refers to the hydrogen atom of atom 3 (the oxygen)\
b, 4.8020, H1 ;"H1" refers to the hydrogen 
atoms of atom 1 (of the CH2)\
c, 1.4010, H2\

(atom 3 would be the oxygen of ethanol) Only explicit H are allowed. No monomer unit, no “R” group.

Note: There will never be two consecutive character 10, bucause this is the end-of-tag signal.