Difference between revisions of "End-of-line"
(Created page with "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.</span>") |
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| − | 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.</span> | + | 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<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> | ||
| + | (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<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> | ||
| + | (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. | ||
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.
