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marcelmbn (Marcel Mueller) · GitHub
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Marcel Mueller marcelmbn
Postdoctoral fellow interested in drug discovery, optimization, and agentization in the @aspuru-guzik-group. Before: @grimme-lab and @emdgroup.
Highlights
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Organizations
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GetRandomPCMol
GetRandomPCMol PublicObtain random PubChem molecules and post-process them if necessary.
Python 3
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grimme-lab/wB97X-3c
grimme-lab/wB97X-3c PublicNow obsolete since 0RCA6: Fortran script for setting up a ωB97X-3c calculation with ORCA.
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grimme-lab/qvSZP
grimme-lab/qvSZP PublicTool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.
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grimme-lab/MindlessGen
grimme-lab/MindlessGen PublicMindless molecule generator in a Python package.
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grimme-lab/PubGrep
grimme-lab/PubGrep PublicSimple script (implemented in Python and Bash) using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.
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