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Figure 8 | Journal of Cheminformatics

Figure 8

From: Molpher: a software framework for systematic chemical space exploration

Figure 8

Ability of Molpher to find a path in chemical space. Each set (D1, D2, D3) contains 20 start/target molecule pairs. Molecular morphing for each start/target pair was run 5 times. The number of iterations was limited to 1000 for each run. A result for each start/target molecule pair is shown as a bar with height reflecting an average number of iterations in successfully finished jobs (i.e., jobs in which the path was identified before reaching the upper limit of 1000 iterations). Each bar is annotated by the start/target pair’s numerical ID followed by the number of successfully finished runs given in parentheses. If the bar’s height equals to 1000 neither of five exploration tasks was finished within the limit of 1000 iterations. Exploration was run with synthetic feasibility filter turned off (graphs on the left) and on (graphs on the right).

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