bwang-ecnu Goto Github PK

gromacs_top_from_schrodinger

This package converts Schrodinger output file to GROMACS topology with force field information. It also generates other files to initiate GROMACS simulation

guacamol

Benchmarks for generative chemistry

jsme-editor.github.io

lammps

Public development project of the LAMMPS MD software package

libmolgrid

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

ligan

Deep generative models of 3D grids for structure-based drug discovery

ligdream

Novel molecules from a reference shape!

lysozyme_binding

Aggregator of binding data of small molecules to model binding sites in T4 lysozyme mutants, as popularized by Matthews, Shoichet and others.

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

molecule-generation

Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation

molrep

MolRep: A Deep Representation Learning Library for Molecular Property Prediction

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

mpcat

An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution of Jaguar and AutoTS calculations for molecular thermodynamics and kinetics.

mupipr

ngl

WebGL protein viewer

off-target-p-ml

This repository contains the necessary scripts to derive off-target models through (1) A neural network framework based on Keras and Tensorflow (2)An autmomated machine learning framework based on AutoGluon

openfold

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

paddlehelix

Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集

pmx

Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

pocket2mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

protac-design

UROP Project @ Coley Group

prottrans

ProtTrans is providing state of the art pretrained language models for proteins. ProtTrans was trained on thousands of GPUs from Summit and hundreds of Google TPUs using Transformers Models.

py-mcmd

This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles

pycadd

A python package for computer-aid drug design.

pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)

pymolsar

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

reinvent

reinvent-gdb13

A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13

reinventcommunity

relation