Difference between revisions of "Nmredata object structure"
From NMReDATA
(Created page with "Possible structure of the object including nmredata: object.structure (from the .mol part of the file) object.structure.[N]=nb_atom (where nb_atom is the atomic mumber of a...") |
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Possible structure of the object including nmredata: | Possible structure of the object including nmredata: | ||
| + | |||
| + | For the structure part originating from the .mol part of the SDF file: | ||
object.structure (from the .mol part of the file) | object.structure (from the .mol part of the file) | ||
| − | object.structure.[ | + | object.structure.atom[''n''] (for each atom ''n'') |
| + | object.structure.atom[''n''].N atomic mumber of atom N) | ||
| + | object.structure.atom[''n''].X x coordinate in A | ||
| + | object.structure.atom[''n''].Y y coordinate in A | ||
| + | object.structure.atom[''n''].Z z coordinate in A | ||
| + | |||
| + | object.structure.bond[''m''] (for each bond ''m'') | ||
| + | object.structure.bond[''m''].a1 first atom | ||
| + | object.structure.bond[''m''].a2 second atom | ||
| + | object.structure.bond[''m''].type 1:for single bond, 2: for double bond, 3: for triple bond | ||
| + | |||
| + | For the structure part originating from the .mol part of the SDF file: | ||
Revision as of 09:56, 2 August 2017
Possible structure of the object including nmredata:
For the structure part originating from the .mol part of the SDF file:
object.structure (from the .mol part of the file) object.structure.atom[n] (for each atom n) object.structure.atom[n].N atomic mumber of atom N) object.structure.atom[n].X x coordinate in A object.structure.atom[n].Y y coordinate in A object.structure.atom[n].Z z coordinate in A
object.structure.bond[m] (for each bond m) object.structure.bond[m].a1 first atom object.structure.bond[m].a2 second atom object.structure.bond[m].type 1:for single bond, 2: for double bond, 3: for triple bond
For the structure part originating from the .mol part of the SDF file:
