NMReDATA Initiative

Main information website of the NMReDATA Initiative

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

For version >1 (only!) the usual 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`<span style="color:#0808F8">**`\`**</span>
B, 20.3220, 2 ;atom two is the carbon of the CH3`<span style="color:#0808F8">**`\`**</span>
a, 2.6100, H3 ;"H3" refers to the hydrogen atom of atom 3 (the oxygen)`<span style="color:#0808F8">**`\`**</span>
b, 4.8020, H1 ;"H1" refers to the hydrogen atoms of atom 1 (of the CH2)`<span style="color:#0808F8">**`\`**</span>
c, 1.4010, H2`<span style="color:#0808F8">**`\`**</span>

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`<span style="color:#0808F8">**`\`**</span>
B, 20.3220, `
2 ;atom two is the carbon of the CH3`<span style="color:#0808F8">**`\`**</span>
a, 2.61`
00, H3 ;"H3" refers to the hydrogen atom of atom 3 (the oxygen)`<span style="color:#0808F8">**`\`**</span>
b, 4.8020, H1 ;"H1" refers to the hydrogen `
atoms of atom 1 (of the CH2)`<span style="color:#0808F8">**`\`**</span>
c, 1.4010, H2`<span style="color:#0808F8">**`\`**</span>

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

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