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qsar_dat-herg

qsar_dat-herg-1

QSAR modeling to counter screen small compounds for DAT and against hERG

qsar_modeling

Program codes for paper "Determining the activity of fullerene nanoparticles using QSAR models".

qsar_oral_toxicity-classification

qsar_toolbox

tools for building qsar models

qsldcalc

Calculates properties as well as scattering length densities (SLD) of chemical compounds given by their formula.

qspr_model_solubility_in_ils

QSPR modeling using Multiclass Classification of solids temperature-dependent solubility in Ionic Liquids

qsroar_version2

Python utility to predict orbital energy and redox potential from SMILES representation

qsrr_automator

Easy to use Automation software for creation of Retention Time prediction machine learning models

quanteda

An R package for the Quantitative Analysis of Textual Data

quantescape

Quantification tools for endosomal escape and damage

quantifying-nanoparticle-assembly-states-through-deep-learning

quantmod

Quantitative Financial Modelling Framework

quantpharmacophore

Code available for the quantitative pharmacophores

quantum-chemistry

Predicting chemical properties from chemical structure with neural networks

quantum_pharmaceutical_patent_search

The code used in article: Intelligent pharmaceutical patent search on a near-term gate-based quantum computer.

quantumdeepfield_molecule

Quantum deep field for molecule

quartet

R package to calculate the similarity of two trees based on the number of shared four-taxon subtrees (or splits)

queryup

R client for the UniProt REST API

quick

QUICK: A GPU-enabled ab intio quantum chemistry software package

quickmerge

A simple and fast metassembler and assembly gap filler designed for long molecule based assemblies.

quickvina2-gpu

A heterogeneous OpenCL implementation of QuickVina2

quip

libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

qvina

Accurately speed up AutoDock Vina

qvina-w-gpu

A heterogeneous OpenCL implementation of QuickVina-W

qvina2

a python script to use qvina2 as docking engine to run virtual screening against a database in MDL sdf format

r-argparse

R package providing a command line optional and positional argument parser.

r-certara

R Package Development at Certara

r-corpus

Text corpus analysis in R

r-scape

RNA Structural Covariation Above Phylogenetic Expectation