Pinned Repositories
3DInfomax
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
aizynthfinder
A tool for retrosynthetic planning
ashtawy.github.io
Hossam Ashtawy's Personal Page
awesome-graph-transformer
Papers about graph transformers.
CarND-Advanced-Lane-Lines
CarND-Capstone
ROS meets Lincoln MKZ: Driving by wire with ROS and TensorFlow
DCMFlow
Nested Logit Model with TensorFlow
druggpt
DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
model_predictive_control_in_tensorflow
Implementing Model Predictive Control In Python (Tensorflow) and C++ (Eigen & Ipopt)
task-specific_scoring_functions
ashtawy's Repositories
ashtawy/druggpt
DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
ashtawy/aizynthfinder
A tool for retrosynthetic planning
ashtawy/ashtawy.github.io
Hossam Ashtawy's Personal Page
ashtawy/awesome-graph-transformer
Papers about graph transformers.
ashtawy/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
ashtawy/DiffusionDPO
Code for "Diffusion Model Alignment Using Direct Preference Optimization"
ashtawy/EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
ashtawy/EquivariantMultipoleGNN
Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
ashtawy/espsim
Scoring of shape and ESP similarity with RDKit
ashtawy/guojeff.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
ashtawy/gypsum_dl
Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tautomeric, chiral, cis/trans isomeric, and ring-conformational states.
ashtawy/hotspots
A knowledge-based method for determining small molecule binding "hotspots".
ashtawy/IDD-papers-generative-applicability-domains
Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.
ashtawy/Mol-Instructions
Mol-Instructions is a Large-Scale Biomolecules Instruction Dataset for Large Language Models.
ashtawy/molbloom
Molecular bloom filter tool
ashtawy/molstar
A comprehensive macromolecular library
ashtawy/plip
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294
ashtawy/PMDM
ashtawy/POVME3
A pocket volume analyzer for use in protein modeling.
ashtawy/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
ashtawy/rd_filters
A script to run structural alerts using the RDKit and ChEMBL
ashtawy/Reinvent
Molecular Design & Optimization using Reinforcement Learning
ashtawy/reinvent-scoring
ashtawy/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
ashtawy/streamlit-example
Example Streamlit app that you can fork to test out share.streamlit.io
ashtawy/streamlit-molstar
ashtawy/Synt-On
Open-source tool for synthons-based library design.
ashtawy/Transformer-M
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
ashtawy/Vina-GPU-2.0
Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.
ashtawy/Vina-GPU-2.1
Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening