Chemical Formulas [1]
This analyzer reports the chemical formulas of all connected subgraphs and their counts per frame. Element symbols are sorted alphabetically in each formula.
Command line
-f--formulaCalculate chemical formulas. Optionally provide an output filename.
Default: chemicalFormulas.csv
Output
The output file contains one row per formula and frame:
Column |
Description |
|---|---|
Frame |
Frame index in the trajectory |
Chemical Formula |
Formula string (e.g. C6H12O6) |
Count |
Number of subgraphs with this formula |