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Table 5 Computation time for series of diverse size

From: Flame: an open source framework for model development, hosting, and usage in production environments

Series Original series size Compounds removeda Final series size Time (s)b
A 2685 11 2674 20 s
B 5832 0 5832 32 s
C 126,368 114 126,254 600 s (10 min)
D 480,000 249 479,751 2160 s (36 min)
  1. Computation tasks involving structure normalization, computation of RDKit descriptors, generation of a XGBoost model, and validation using fivefold validation (for series A and B) and twofold validation (for series C and D).
  2. aCompounds removed from the computation because RDKit was unable to compute molecular descriptors
  3. bWall clock times, in a desktop PC with Windows 10 professional 64 bits, 32b Gb RAM and an AMD Ryzen 5 3600(6 cores) CPU