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Open source structure preparation package for small molecule virtual screening #RDKit #OSS #Cheminformatics – Is life worth living?
https://iwatobipen.wordpress.com/2024/07/20/open-source-structure-preparation-package-for-small-molecule-virtual-screening-rdkit-oss-cheminformatics/
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diary
cheminformatics
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chemoinformatics
In the cheminformatics area we often use SMILES wich is 1D representation of molecules. But to conduct virtual screening we should prepare molecules from SMILES to 3D structure whith predict proton…
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