Universal cheminformatics toolkit, utilities and database search tools
- indigo
- bingo
- cheminformatics
- chemistry
Repository Index
47,133 repositories indexed
73–96 of 148 · Most stars
V library to develop Artificial Intelligence and High-Performance Scientific Computations
- v
- hacktoberfest
- linear-algebra
- optimization
The fast Continuous Wavelet Transform (fCWT) is a library for fast calculation of CWT.
- cwt
- matlab
- cpp
- optimization
Quantum Computer Library for Everyone
- quantum
- python
- quantum-computing
- quantum-algorithms
A library designed to ease geographic coordinate format conversions, and determine sun/moon information in C#
- moon
- coordinates
- longitude
- latitude
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
A C/C++ header file for fast 32-bit division remainders (and divisibility tests) on 64-bit hardware.
- performance
A performance oriented 2D/3D math package for Go
Collection of self-contained header-only libraries for C++17
OpenAeroStruct is a lightweight tool that performs aerostructural optimization using OpenMDAO.
- openmdao
- optimization
- aerodynamics
- open-source
Native R and Python sample-deletion robustness for omics: candidate certificates, minimum deletion bounds, Bioconductor model refits and donor-level pseudobulk
- bioinformatics
- exact-optimization
- metabolomics
- paired-data
City Energy Analyst (CEA) is an open-source urban building energy modeling (UBEM) platform and computation tool for the design of low-carbon and highly efficient cities.
- python
- urban-design
- urban-analytics
- ubem
Kaapana is an open source toolkit for state of the art platform provisioning in the field of medical data analysis. The applications comprise AI-based workflows and federated learning scenarios with a focus on radiological and radiotherapeutic imaging. The name Kaapana comes from the Hawaiian word kaʻāpana, meaning "distributor" or "part".
- imaging
- ai
- cloud-computing
- medical-imaging
CEED Library: Code for Efficient Extensible Discretizations
- ceed
- high-order
- exascale-computing
- api
formally verified category theory library
- category-theory
- formal-verification
- formal-proofs
Formal proof of the Four Color Theorem [maintainer=@ybertot]
- coq
- ssreflect
- mathcomp
- four-color-theorem
MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
High performance computational platform in Python for the spectral Galerkin method
- spectral-methods
- galerkin
- fenics
- turbulence
Graph-based molecule modeling toolkit for cheminformatics
- cheminformatics
- molecular-modeling
- chemistry
- toolkit
Wide-Integer implements a generic C++ template for uint128_t, uint256_t, uint512_t, uint1024_t, etc.
- high-performance
- embedded-systems
- multiprecision
- numerical
A formalization of geometry in Coq based on Tarski's axiom system
Converts medical images to more displayable formats, e.g. NIfTI to jpg.
A high-performance, high precision, zero allocation fixed-point decimal library for financial applications
- golang
- high-performance
- zero-allocation
- money
Cancer Imaging Phenomics Toolkit (CaPTk) is a software platform to perform image analysis and predictive modeling tasks. Documentation: https://cbica.github.io/CaPTk
- cancer-imaging-research
- radiomics
- radiomics-features
- machine-learning