Hossam's 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.
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
EquivariantMultipoleGNN
Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
espsim
Scoring of shape and ESP similarity with RDKit
guojeff.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
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.
hotspots
A knowledge-based method for determining small molecule binding "hotspots".
IDD-papers-generative-applicability-domains
Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.
Mol-Instructions
Mol-Instructions is a Large-Scale Biomolecules Instruction Dataset for Large Language Models.
molbloom
Molecular bloom filter tool
molstar
A comprehensive macromolecular library
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
POVME3
A pocket volume analyzer for use in protein modeling.
ProLIF
Interaction Fingerprints for protein-ligand complexes and more
rd_filters
A script to run structural alerts using the RDKit and ChEMBL
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
streamlit-example
Example Streamlit app that you can fork to test out share.streamlit.io
Synt-On
Open-source tool for synthons-based library design.
Transformer-M
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
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.
Vina-GPU-2.1
Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening