bigsmartguy

bigsmartguy's Stars

• luancarvalhomartins/PyAutoFEP

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

  Language:Python15974

• jackfrued/Python-100-Days

  Python - 100天从新手到大师

  Language:Python155k52.1k

• practical-tutorials/project-based-learning

  Curated list of project-based tutorials

  199k25.9k

• pyg-team/pytorch_geometric

  Graph Neural Network Library for PyTorch

  Language:Python21.1k3.6k

• khuangaf/PyTorch-Geometric-YooChoose

  This is a tutorial for PyTorch Geometric on the YooChoose dataset

  Language:Jupyter Notebook31492

• TommyZihao/zihao_course

  同济子豪兄的公开课

  1.5k185

• Valdes-Tresanco-MS/gmx_MMPBSA

  gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

  Language:Python21764

• deganza/Install-TensorFlow-on-Mac-M1-GPU

  Install TensorFlow in a few steps on Mac M1/M2 with GPU support and benefit from the native performance of the new Mac Silicon ARM64 architecture.

  Language:Jupyter Notebook4711

• samoturk/mol2vec

  Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

  Language:Python252110

• XericZephyr/seq2seq-fingerprint

  Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".

  Language:Python4016

• AlzbetaTuerkova/VirtualScreening

  The repository contains supplementary files to our study where a consensus screening approach by using different types of machine learning models (proteochemometric models, conformal prediction models, and QSAR models), followed by structure-based virtual screening of preselected hits using the structural models for hepatic OATPs was performed.

  73

• CharlesHahn/DuIvy

  some scripts for analysis of MD and CADD. And some tutorials.

  Language:Python4724

• GPZ-Bioinfo/tmap

  topological data analysis of population-scale microbiomes

  Language:Python3112

• reymond-group/faerun-python

  A python module for generating interactive views of chemical spaces.

  Language:HTML7517

• deepchem/deepchem

  Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

  Language:Python5.4k1.7k

• dair-ai/ml-visuals

  🎨 ML Visuals contains figures and templates which you can reuse and customize to improve your scientific writing.

  13.2k1.4k

• scikit-learn/scikit-learn

  scikit-learn: machine learning in Python

  Language:Python59.6k25.3k

• tcsnfrank0177/Graph-convolutional-network-DrugScreening

  GCN-based approach for drug screening

  Language:Python31

• Jane-Liu97/ICNNMD

  Language:Python103

• forlilab/Meeko

  Interfacing RDKit and AutoDock

  Language:Python19148

• ccsb-scripps/AutoDock-Vina

  AutoDock Vina

  Language:C++595208

• QVina/qvina

  Accurately speed up AutoDock Vina

  Language:C++12847

• bigsmartguy/qvina

  Accurately speed up AutoDock Vina

  1

• scutan90/DeepLearning-500-questions

  深度学习500问，以问答形式对常用的概率知识、线性代数、机器学习、深度学习、计算机视觉等热点问题进行阐述，以帮助自己及有需要的读者。 全书分为18个章节，50余万字。由于水平有限，书中不妥之处恳请广大读者批评指正。 未完待续............ 如有意合作，联系scutjy2015@163.com 版权所有，违权必究 Tan 2018.06

  Language:JavaScript54.3k15.8k