A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
Repository Index
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Molecule Validation and Standardization
- rdkit
- python
- chemistry
- cheminformatics
The implementation code for "DAGAN: Deep De-Aliasing Generative Adversarial Networks for Fast Compressed Sensing MRI Reconstruction"
- generative-adversarial-network
- mri-reconstruction
- computer-vision
- deep-learning
Go package for calculating the sunrise and sunset times for a given location
A script to run structural alerts using the RDKit and ChEMBL
A library of abstract interfaces for mathematical structures in Coq [maintainer=@spitters,@Lysxia]
- coq-library
- typeclasses
- mathematics
- coq
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
Optimising chemical reactions using machine learning
- chemistry
- machine-learning
- optimization
- bayesian-optimization
Automated 3D brain registration with support for multiple species and atlases.
- registration
- atlases
- brain
- neuroscience
Date and time manipulation for modern Fortran
- fortran
- datetime
- timedelta
- strftime
Chemical 2D structure editor application/applet based on the Chemistry Development Kit
- blueobelisk
- java
- chemistry
RTree2D is a 2D immutable R-tree for ultra-fast nearest and intersection queries in plane and spherical coordinates
- scala
- rtree
- 2d
- str
Astrophotography capture and processing
A strongly-typed genetic programming framework for Python
- python
- ipynb
- genetic-programming
- framework
A Swift port of the Cassowary linear constraint solver
- cassowary
- constraint-solver
- swift
Structural variant detection and association testing
TranslatedAntifouling coating evidence panel: formulation sandbox, route biofouling stress, literature bounds. Simulation ≠ measurement. Live: https://simulator.jassyhong.top
- biofouling
- formulation
- antifouling
- evidence-panel
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
Graph data structures with multiple heterogeneous metadata for Graphs.jl.
- graph
- graphs
- metadata
- juliagraphs
Python package for analysis of multiomic single cell RNA-seq and ATAC-seq.
The framework for quantification of neuronal anatomy
- neuroscience
- neuroanatomy-toolbox
- imagej
- imagej2
An Erlang implementation of the R*-tree spacial data structure
Tiny header-only C++17 library for lat/lng geometry: distance, bearing, area, point-in-polygon and path proximity