Repository Index

LLM for Drug Editing, ICLR 2024

• chatgpt
• conversation
• drug
• drug-discovery

TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments(BIOINFORMATICS 2020) https://doi.org/10.1093/bioinformatics/btaa524

• self-attention
• compound-protein-interaction
• transformercpi
• structure-free-virtual-sreening

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

• blueobelisk
• java
• chemistry

Structural variant detection and association testing

Graph data structures with multiple heterogeneous metadata for Graphs.jl.

• graph
• graphs
• metadata
• juliagraphs

The framework for quantification of neuronal anatomy

• neuroscience
• neuroanatomy-toolbox
• imagej
• imagej2

An Erlang implementation of the R*-tree spacial data structure

Generic, zero-alloc, 100%-test covered Quadtree for golang

• golang-library
• quadtree
• data-structures
• generics

Crystal implementation of "K-Dimensional Tree" and "N-Nearest Neighbors"

• crystal
• k-dimensional
• data-structures
• tree-structure

UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.

• benchmark
• bioinformatics
• cheminformatics
• computational-chemistry

Simple, reliable .NET libraries covering numbers, geometry and data structures

• collections
• geometry
• numerics
• csharp

DetecDiv provides a comprehensive set of tools to analyze time microscopy images using deep learning methods. The software structure is such that data can be processed either at the command line or using a graphical user-interface. Detecdiv classification models include : image classification and regression, semantic segmentation, LSTM networks to analyze data and image timeseries.

Constructive Solid Geometry for Actionscript 3

Simple webapp for generating small ligand conformers

• computational-biology
• computational-chemistry
• conformer-generation
• rdkit