Difference between revisions of "Nmredata object structure"
From NMReDATA
| Line 9: | Line 9: | ||
object.structure.atom[''n''].Y y coordinate in A | object.structure.atom[''n''].Y y coordinate in A | ||
object.structure.atom[''n''].Z z coordinate in A | object.structure.atom[''n''].Z z coordinate in A | ||
| − | + | ||
object.structure.bond[''m''] (for each bond ''m'') | object.structure.bond[''m''] (for each bond ''m'') | ||
object.structure.bond[''m''].a1 first atom | object.structure.bond[''m''].a1 first atom | ||
Revision as of 08:57, 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:
