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Nicolai Ree (NicolaiRee)

NicolaiRee

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Nicolai Ree's repositories

MILC_IT_UCPH

Machines Instructed in Learning Chemistry (MILC) IT at the University of Copenhagen

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smi2gcs

Generate CM5 atomic descriptors from SMILES

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colabtools

Python libraries for Google Colaboratory

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RegioML

RegioML predicts the regioselectivity of electrophilic aromatic substitution reactions using machine learning.

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Auto3D_pkg

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Badges4-README.md-Profile

:octocat: Improve your README.md profile with these amazing badges.

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CP2K_Editor

CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input file used in CP2K.

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gt4sd-core

GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.

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HeckQM

A QM-based workflow for determining the regioselectivity of palladium-catalyzed Heck reactions.

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RegioSQM20

RegioSQM20 predicts the regioselectivity of electrophilic aromatic substitution reactions in heteroaromatic systems.

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regression-transformer

Regression Transformer code

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