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Quantum Molecular Research Scientist
former PhD student at University Vienna @cbc-univie
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Exscientia
- Vienna, Austria
- https://cbc-univie.github.io/transformato/
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transformato-feedstock Public
Forked from conda-forge/transformato-feedstockA conda-smithy repository for transformato.
BSD 3-Clause "New" or "Revised" License UpdatedJan 12, 2024 -
staged-recipes Public
Forked from conda-forge/staged-recipesA place to submit conda recipes before they become fully fledged conda-forge feedstocks
Python BSD 3-Clause "New" or "Revised" License UpdatedDec 18, 2023 -
openmm-ml Public
Forked from openmm/openmm-mlHigh level API for using machine learning models in OpenMM simulations
Python Other UpdatedJul 11, 2023 -
macha-feedstock Public
Forked from conda-forge/macha-feedstockA conda-smithy repository for macha.
BSD 3-Clause "New" or "Revised" License UpdatedMay 31, 2023 -
ParmEd Public
Forked from ParmEd/ParmEdParameter/topology editor and molecular simulator
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transformato Public
Forked from cbc-univie/transformatoSet up relative free energy calculations using a common scaffold. For detailed information see the documentation at:
Python MIT License UpdatedDec 15, 2022