rnaimehaom Goto Github PK

wf4gmx

Data science workflow to prepare, run and analyze Gromacs MD/MiMiC QMMM simulations.

whales_descriptors

python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors

windowsjafroc

Installation files for Windows JAFROC software

winscp

WinSCP is a popular free SFTP and FTP client for Windows, a powerful file manager that will improve your productivity. It supports also Amazon S3, FTPS, SCP and WebDAV protocols. Power users can automate WinSCP using .NET assembly.

withr

Methods For Temporarily Modifying Global State

workflowr

Organize your project into a research website

workflows

Modeling Workflows

workshop_cheminformatics_copy

workshop_machinelearning_and_drugdesign

wotply

wudao-dict

有道词典的命令行版本，支持英汉互查和在线查询。

xaibench_tf

Supporting models and data to doi 10.1021/acs.jcim.1c01163

xgap

xGAP is an efficient, modular, extensible and fault-tolerant pipeline for massively parallelized genomic analysis/variant discovery from next-generation DNA sequencing data.

xgboost

Scalable, Portable and Distributed Gradient Boosting (GBDT, GBRT or GBM) Library, for Python, R, Java, Scala, C++ and more. Runs on single machine, Hadoop, Spark, Dask, Flink and DataFlow

xlconnect

XLConnect: Excel Connector for R

xlec

xlsx

An R package to interact with Excel files using the Apache POI java library

xrf

eXtreme RuleFit (sparse linear models on XGBoost ensembles)

xtb

Semiempirical Extended Tight-Binding Program Package

xtb-python

Python API for the extended tight binding program package

xts

Extensible time series class that provides uniform handling of many R time series classes by extending zoo.

xvg-parser-plotter

Created a parser for GROMACS .xvg files. The files are plotted using matplotlib

xyz-scripts

collection of bash/AWK scripts for processing xyz coordinate files

yada

Open-source Data Ops

yahoofinancer

Obtain historical and near real time data from Yahoo Finance

yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

yardstick

Tidy methods for measuring model performance

yasascore

Prediction of compound synthesis accessibility bashed on reaction knowledge graph

ybs-rpof

Optimization of reaction force field (ReaxFF) parameters by GA, SA, PSO, SOPPI, etc.

yield-rxn

Code for the paper: Graph Neural Networks for Predicting Chemical Reaction Performance