We present the open-source python package DockOnSurf which automates the generation and optimization of low-energy adsorption configurations of molecules on extended surfaces and nanoparticles. DockOnSurf is {especially|particularly|specifically|specially|in particular} geared towards handling polyfunctional {flexible|versatile} adsorbates. {The use of|The usage of} this high-throughput workflow {allows|enables|permits|makes it possible for} to carry out the screening of adsorbate-surface configurations {in a|inside a|within a} systematic, customizable and traceable way, {while|whilst|although|even though|when|though} {keeping|maintaining} the {focus|concentrate} {on the|around the} chemically relevant structures. 4-Chloro-6-fluoropyrido[3,4-d]pyrimidine Chemscene 2377610-54-1 web PMID:23453497
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