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Does Bit Density Represent Compound Size?

  • Plots of atom count vs. bit count
  • - 1000 data from MDDR database with Daylight, UNITY and BCI bit strings.
  • Plots of molecular weight vs. bit count
  • - 1024 data from MDDR database with Daylight, UNITY and BCI bit strings.
  • The plots generally form a straight line using the goodness of best fit.

    Notes:

    We made the plots of atom count vs. bit count by 1000 data from MDDR database with Daylight, Unity and BCI bit strings. Another plots are molecular weight vs. bit count using the same bit strings and same database but with 1024 data which is one present of the database. Every 100 structures in the database we selected one data out to form these two sets of data. The plots generally form a straight line using the goodness of best fit.