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WebGL accelerated JavaScript molecular graphics library
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
DrugHIVE: Structure-based drug design with a deep hierarchical generative model
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Packmol - Initial configurations for molecular dynamics simulations
Open source code for TankBind. Galixir Tenchnologies
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
this is the repository for publication contents for spectral denoising paper
Reduce - tool for adding and correcting hydrogens in PDB files
Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity
This is the official source code of FreeCAD, a free and opensource multiplatform 3D parametric modeler.
NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
Authenticate with GitHub in Google Colab to access private repo.
Solving the Traveling Salesman Problem using Self-Organizing Maps
Flocking simulation of starling murmuration using web graphics library (webGL) and openGL shader language in javascript.
Protein-ligand structure prediction
Practical Cheminformatics Tutorials
A library for efficient similarity search and clustering of dense vectors.
Incredibly fast JavaScript runtime, bundler, test runner, and package manager – all in one
Proteomics search & quantification so fast that it feels like magic
Open source code for AlphaFold 2.
Adapting protein language models and contrastive learning for highly-accurate drug-target interaction prediction.
LongLLaMA is a large language model capable of handling long contexts. It is based on OpenLLaMA and fine-tuned with the Focused Transformer (FoT) method.
Versatile open-source tool for microbiome analysis