MuhammadIIsmail

MuhammadIIsmail's Stars

• volkamerlab/ai_in_chemistry_workshop

  ai_in_chemistry_workshop

  Language:Jupyter Notebook607

• jssweller/DrugHIVE

  DrugHIVE: Structure-based drug design with a deep hierarchical generative model

  Language:Python547

• mqcomplab/MDANCE

  MDANCE is a flexible n-ary clustering package for all applications.

  Language:Python344

• gozsari/Awesome-GNN-based-drug-discovery

  This is a curated list of research papers, resources and tools related to using Graph Neural Networks (GNNs) for drug discovery.

  344

• rdkit/UGM_2014

  Materials from the 2014 RDKit UGM

  Language:JavaScript1011

• aditya1707/ML_StarterKit_CHE596

  End-to-end ML workflow based on the talk I gave in CHE596.

  Language:Jupyter Notebook11

• universvm/how_to_create_a_protein

  A short course on proteins and protein design aimed at early career students

  1346

• michellab/a3fe

  Automated Adaptive Absolute alchemical Free Energy calculator

  Language:Python557

• f-rianjongdee/bbSelect

  Language:Jupyter Notebook111

• GeostatsGuy/DataScienceInteractivePython

  Python interactive dashboards for learning data science

  Language:Jupyter Notebook702129

• QizhiPei/FABind

  FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)

  Language:Python10715

• Gervasiolab/OpenBPMD

  Language:Python5312

• pamellaccar/julia_for_molecular_dynamics

  My progress in programming in Julia for Molecular Dynamics (a subject in the University)

  Language:Julia6

• rasbt/pycon2024

  Tutorial Materials for "The Fundamentals of Modern Deep Learning with PyTorch" workshop at PyCon 2024

  Language:Jupyter Notebook23149

• GokuMohandas/Made-With-ML

  Learn how to design, develop, deploy and iterate on production-grade ML applications.

  Language:Jupyter Notebook37.2k5.9k

• ur-whitelab/md-agent

  Molecular dynamics simulations with an LLM agent

  Language:Python727

• basf/MolPipeline

  A Python package for processing molecules with RDKit in scikit-learn

  Language:Python1247

• MolSSI-MDI/MDI_Library

  A library that enables code interoperability via the MolSSI Driver Interface.

  Language:C3211

• PatWalters/practical_cheminformatics_tutorials

  Practical Cheminformatics Tutorials

  Language:Jupyter Notebook801144

• AspirinCode/papers-for-molecular-design-using-DL

  List of Molecular and Material design using Generative AI and Deep Learning

  65498

• CompPhysics/ComputationalPhysics

  Introductory course in Computational Physics, including linear algebra, eigenvalue problems, differential equations, Monte Carlo methods and more.

  344126

• baker-laboratory/RoseTTAFold-All-Atom

  Language:Python616108

• karagol-taner/Molecular-Dynamics-on-AWS-and-Cloud-Computing

  Molecular Dynamics on Google Compute Engine, AWS (Amazon Web Services) and other Cloud Computing services

  Language:Jupyter Notebook111

• tubiana/TTClust

  clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)

  Language:Python10536

• udacity/AIPND

  Code and associated files for the AI Programming with Python Nanodegree Program

  Language:Jupyter Notebook630812

• purnawanpp/NAMD-MMPBGBSA

  This script to running NAMD Molecular Dynamics in Google Colab, and free energy calculation using Linear Interaction Energy (LIE), MMPBSA and MMGBSA

  Language:Shell42

• MohmedSoudy/Bioinformatics-pipeline

  Courses, tutorials and books that facilitate bioinformatics.

  4810

• Ahhmedsamehh/Bioinformatics_resources

  This repo is dedicated to make bioinformatics resources available for anyone who wish to enter this field. (You may find it useful or not useful based on your level). I am still embarking my path in the field, just posting things based on my knowledge and the things which worked for me personally, they may/may not work with you, totally fine.

  243

• JuDFTteam/best-of-atomistic-machine-learning

  🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

  37235

• psi4/psi4numpy

  Combining Psi4 and Numpy for education and development.

  Language:Jupyter Notebook337157