End-of-line

From NMReDATA
Jump to: navigation, search

In ordert to avoid the problem that CDK librairies ignore the end-of-line (<EOL>, ASCII code 10) and sometimes add them in an uncontroled manner. We introduced a reliable line separator. We use backslash + <EOL> in NMReDATA tags) (In principle only the backslash is necessary since the <EOL> should be ignored when parsing. But we request using both for increased readability for humans.)

For version >1 (only!) the usual <EOL> should be ignored.

Tag should look like this...

>  <NMREDATA_ASSIGNMENT>
A, 48.3010, 1 ;the label "A" corresponds to 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\

but it may look like this (note how data items 2, 3 and 4 are split across two lines)

>  <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\

Note: There will never be two consecutive <EOL>, because this is the end-of-tag signal.

Conclusion: For V > 1.0 the <EOL> should be ignored and then the "\" be replaced with <EOL>. When writing, the <EOL> should always come after a backslash.