Exploration {of the|from the|in the|on the|with the|of your} {local|nearby|neighborhood|regional} chemical space of molecular scaffolds by post-functionalization (PF) {is a|is really a|is actually a|can be a|is often a|is usually a} promising route to {discover|uncover|learn|find out} novel molecules with {desired|preferred} structure and function. PF with rationally {chosen|selected} substituents {based|primarily based} on {known|recognized|identified} electronic and steric properties {is a|is really a|is actually a|can be a|is often a|is usually a} {commonly|generally|typically|frequently|normally|usually} {used|utilized|employed|utilised|applied|made use of} experimental and computational {strategy|technique|method|approach|tactic} in screening, {design|style|design and style} and optimization of catalytic scaffolds. Automated generation of reasonably {accurate|correct|precise} geometric representations of post-functionalized molecular scaffolds is {highly|extremely|very|hugely} desirable for data-driven applications. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, automated PF of transition metal (TM) complexes remains {challenging|difficult}. {In this|Within this} {work|function|perform|operate} a Python-based workflow, ChemSpaX, {that is|that’s|which is|that is certainly|that is definitely|that may be} aimed at automating the PF of a {given|offered|provided} molecular scaffold with {special|unique|particular|specific} emphasis on TMcomplexes, is introduced. In {three|3} representative applications of ChemSpaX by comparing with DFT and DFT-B calculations, we show that the generated structures {have a|possess a} {reasonable|affordable} {quality|high quality|top quality|good quality|excellent|high-quality} for use in computational screening applications. {Furthermore|Moreover|In addition|Additionally}, we show thatChemSpaXgenerated geometries {can be|may be|could be|might be|is often|is usually} {used|utilized|employed|utilised|applied|made use of} in machine {learning|studying|understanding|finding out|mastering} applications to accurately predict DFT computed HOMO-LUMO gaps for transition metal complexes.ChemSpaXis open-source and aims to bolster and democratize the efforts {of the|from the|in the|on the|with the|of your} scientific {community|neighborhood} towards data-driven chemical discovery. 1350518-27-2 uses 156939-62-7 web PMID:23664186
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