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Specifications for OpenTelemetry
Multivariate Exploratory Data Analysis Toolbox for Matlab
This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals.
Emap2sec is a computational tool to identify protein secondary structures
An ultra-high-performance protein-protein docking for heterogeneous supercomputers
Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3
DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models
A Deep-learning based dOcking decoy eValuation mEthod
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
Docker container for DOCK6 molecular docking software
protein docking using a density-based descriptor for atoms charge and dynamics
Comparison of spectra calculated using different multiplet programs
Calculation of linear programmed retention indices for Gas Chromatography peak data.
2-Dimensional Nedler-Mead simplex Cluster Resolution algorithm. Returns a value between 0 and 1, where a value of 1 describes two clusters which are completely resolved. A metric of model quality t…
A Python toolkit to compute molecular features and predict activities and properties of small molecules
QSAR models and putative agents identified against SARS-CoV-2
The mwtab package is a Python library that facilitates reading and writing files in mwTab format used by the Metabolomics Workbench for archival of Mass Spectrometry (MS) and Nuclear Magnetic Reson…
A simple framework for ANOVA on various types of Julia statistical models
LC-MS data processing tool for large-scale metabolomics experiments.
A Bioconductor R package - Automated Evaluation of Precursor Ion Purity for Mass Spectrometry Based Fragmentation in Metabolomics
Galaxy tools for Python package DIMSpy: data processing of Direct-Infusion Mass Spectrometry-based metabolomics and lipidomics data
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Updated Aug 24, 2018