Tobias Kind's repositories

caret-machine-learning

Practical examples for the R caret machine learning package

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pka-calculations

pka calculations using quantum chemistry methods

quantum-xtb

Benchmarks and examples for Grimme's semiempirical GFNn-xTB

covid19-SARS-CoV-2

Covid-19 (SARS-CoV-2) coronavirus

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A-Primer-on-Using-the-Bioinformatics-Core-Administrated-Servers-and-Cluster-s-

A Primer on Using the Bioinformatics Core Administrated Servers and Cluster(s)

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keras_swish_beta

Keras with Swish Beta Activation Function

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music-shops

Places to buy plugins, WAVs, loops, VST instruments and more

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cloud-computing

A resource that discusses Azure, AWS and Google cloud and cluster computing

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Collision-induced-dissociation

Collision-induced dissociation (CID) in mass spectrometry

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ConPLex

Adapting protein language models and contrastive learning for highly-accurate drug-target interaction prediction.

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deep-molecular-massspec

Mass Spectrometry for Small Molecules using Deep Learning

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forcebalance

Systematic force field optimization.

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LightGBM

A fast, distributed, high performance gradient boosting (GBDT, GBRT, GBM or MART) framework based on decision tree algorithms, used for ranking, classification and many other machine learning tasks. It is under the umbrella of the DMTK(http://github.com/microsoft/dmtk) project of Microsoft.

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NAMD-xtb-QMMM-interface

NAMD-xtb-QMMM-interface

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orca-linux-deployment

Scripts and instructions for deploying ORCA quantum chemistry program on Linux.

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pfp-sar

Structure–activity relationship analysis for the pentafluorophenyl library

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prosit

ProteomeTools Spectrum predIction Tool

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QCxMS

Quantum mechanic mass spectrometry calculation program

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VFLP

VirtualFlow for Ligand Preparation

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VFVS

VirtualFlow for Virtual Screening

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xtb

Semiempirical Extended Tight-Binding Program Package

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xyz-scripts

collection of bash/AWK scripts for processing xyz coordinate files

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