biocreator Goto Github PK

py4chemoinformatics

Python for chemoinformatics

pyautofep

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

quantum-gan

PyTorch and PennyLane implementation of Quantum GAN with Hybrid Generator.

qubo-nn

Classifying, auto-encoding and reverse-engineering QUBO matrices

recon

[ICML 2023] Contrast with Reconstruct: Contrastive 3D Representation Learning Guided by Generative Pretraining

reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

reinvent-1

release

Deep Reinforcement Learning for de-novo Drug Design

rfdiffusion

Code for running RFdiffusion

rifdock

Rifdock Library for Conformational Search

rosetta_rifdock

rifdock

scaffoldgraph

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

scikit-opt

Genetic Algorithm, Particle Swarm Optimization, Simulated Annealing, Ant Colony Optimization Algorithm,Immune Algorithm, Artificial Fish Swarm Algorithm, Differential Evolution and TSP(Traveling salesman)

transformercpi

TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments(BIOINFORMATICS 2020) https://doi.org/10.1093/bioinformatics/btaa524

trdesign

trRosetta for protein design

trrosetta

A package to predict protein inter-residue geometries from sequence data

visual

Visual is a 3D graphics module for Python with a friendly API. The source repository has moved to https://github.com/BruceSherwood/vpython-wx. Also see

vpythontutorial

It's a simple tutorial of VPython.

wechatrobot

微信机器人

xiangshan

Open-source high-performance RISC-V processor