Open Babel molecule report (molreport) — Open Babel v2.3.0 documentation

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# Open Babel molecule report (molreport)

Generates a summary of the atoms and bonds in a molecule

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

See also

Open Babel report format (report)

Note

This is a write-only format.

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