zahrapahlavanyali

opentelemetry-specification

Specifications for OpenTelemetry

gnina

A deep learning framework for molecular docking

AutoDock-Vina

AutoDock Vina

DockQ

DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models

ElMaven

LC-MS data processing tool for large-scale metabolomics experiments.

D2

Speed virtual screening by 50X

DOVE

A Deep-learning based dOcking decoy eValuation mEthod

MEGADOCK

An ultra-high-performance protein-protein docking for heterogeneous supercomputers

crispy

Core-Level Spectroscopy Simulations in Python

DeepDockingGUI

MEDA-Toolbox

Multivariate Exploratory Data Analysis Toolbox for Matlab

Docking-4ieh

Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3

AnovaBase.jl

A simple framework for ANOVA on various types of Julia statistical models

PyMolSAR

A Python toolkit to compute molecular features and predict activities and properties of small molecules

Emap2sec

Emap2sec is a computational tool to identify protein secondary structures

msPurity

R-package - Automated Evaluation of Precursor Ion Purity for Mass Spectrometry Based Fragmentation in Metabolomics

JabberDock

protein docking using a density-based descriptor for atoms charge and dynamics

moldrug

moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​

sars-cov-mpro

QSAR models and putative agents identified against SARS-CoV-2

hERG-QSAR

This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals.

comparison-of-multiplet-programs

Comparison of spectra calculated using different multiplet programs

docker-dock6

Docker container for DOCK6 molecular docking software

2D_NMCR

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 that can be used in feature selection routines for variable subsets projected into a linear subspace.

shap

mcr_demo

Demo of MCR function for GC-MS Data

COVID_prediction_using_Raman-Capstone-

ANN-LASSO

dimspy-galaxy

Galaxy tools for Python package DIMSpy: data processing of Direct-Infusion Mass Spectrometry-based metabolomics and lipidomics data

lpri

Calculation of linear programmed retention indices for Gas Chromatography peak data.

mwtab

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 Resonance (NMR) experimental data.