Open Babel MolReport
From Open Babel
| Filename Extensions | molreport |
|---|---|
| Chemical MIME Type | |
| Specification URL | http://openbabel.sourceforge.net/wiki/MolReport |
| Import | No |
| Export | Yes |
| Open Babel Version | 2.1 and later |
Options
No comments yet
Additional Comments
Example output:
TITLE: Ethanol.mopout FORMULA: C2H6O MASS: 46.0684 ATOM: 1 C TYPE: C3 HYB: 3 CHARGE: -0.2151 ATOM: 2 C TYPE: C3 HYB: 3 CHARGE: -0.0192 ATOM: 3 O TYPE: O3 HYB: 3 CHARGE: -0.3295 ATOM: 4 H TYPE: HC HYB: 0 CHARGE: 0.0771 ATOM: 5 H TYPE: HC HYB: 0 CHARGE: 0.0873 ATOM: 6 H TYPE: HC HYB: 0 CHARGE: 0.0874 ATOM: 7 H TYPE: HC HYB: 0 CHARGE: 0.0577 ATOM: 8 H TYPE: HC HYB: 0 CHARGE: 0.0577 ATOM: 9 H TYPE: HC HYB: 0 CHARGE: 0.1966 BOND: 0 START: 8 END: 2 ORDER: 1 BOND: 1 START: 6 END: 1 ORDER: 1 BOND: 2 START: 1 END: 2 ORDER: 1 BOND: 3 START: 1 END: 4 ORDER: 1 BOND: 4 START: 1 END: 5 ORDER: 1 BOND: 5 START: 2 END: 3 ORDER: 1 BOND: 6 START: 2 END: 7 ORDER: 1 BOND: 7 START: 3 END: 9 ORDER: 1
