ndonyapour Goto Github PK

autodock-vina

AutoDock Vina

bfee2

binding free energy estimator 2

bfee2_namd

Binding free energy simulations with BFEE2

bfee2_openmm

Free energy calculations by running OpenMM simulations with BFEE2 protocol

bindpredict

A method to predict the protein category a molecule can bind

biobb_amber

Biobb_amber is a BioBB category for AMBER MD package.

biobb_analysis

Biobb_analysis is the Biobb module collection to perform analysis of molecular dynamics simulations.

biobb_vs

Biobb_vs is the Biobb module collection to perform virtual screening studies.

classicalgsg

A new logP predictor method using GSG and NNs

cwl-utils

Python utilities for CWL

cwltool

Common Workflow Language reference implementation

flexibletopology

ML-based molecular representation models using PyTorch

funnel_metadynamics

Funnel Metadynamics MD Simulations

geometriccvs_openmm

Geometric CVs are implemented as OpenMM force plugin

mm-tools

mm-workflows

Molecular modeling workflows and extensions for workflow inference compiler

molgan

Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs

pdbfixer

PDBFixer fixes problems in PDB files

timeseriesplots

Tools for analyzing and plotting timeseries data in realtime

toil

A scalable, efficient, cross-platform (Linux/macOS) and easy-to-use workflow engine in pure Python.

torchbfee2

Implementing BFEE2 CVs with PyTorch

wepy

Weighted Ensemble simulation framework in Python

workflow-inference-compiler

A domain specific language for creating scientific pipelines