Repository Index

LLM for Drug Editing, ICLR 2024

• chatgpt
• conversation
• drug
• drug-discovery

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

• cheminformatics
• dft-calculations
• automation
• feature

:new_moon: Lune.js — Calculate the phases of the moon

• moon
• lune
• javascript
• phase

Extensive math expression evaluator library for JavaScript and Node.js

• typescript
• interpreter
• javascript
• calculator

A handy calculator, based on Rust and WebAssembly.

• webassembly
• calculator
• math
• rust

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

A open source ballistics calculator

• ballistics
• vala
• gtk3
• meson

CGRs, molecules and reactions manipulation

A powerful library extending VBA with over 100 functions for math, stats, finance, and data manipulation. It supports matrix operations, and user-defined functions, enhancing automation and analysis within Microsoft Office and LibreOffice environments for data management, financial calculations, an more.

• equation-systems
• mathematical-expression-parser
• mathematical-expressions-evaluator
• determinant-calculation

The d-SEAMS C++ core engine

• molecular-dynamics-simulation
• molecular-dynamics
• trajectory-analysis
• lua

ChemMine Tools: open source web framework for small molecule analysis

Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.

• alphafold3
• docking
• drug-design
• drug-discovery

NASA/JPL SPICE Toolkit for C – patched for cross-platform compatibility

• astronomy
• astronomical-algorithms
• celestial-mechanics
• nasa

WebGL molecule viewer made with Babylon.js

Ruby client for interacting with the NASA (POWER) Agroclimatology Web Resource

• solar-radiation
• nasa
• agriculture
• ruby

Translatedfractional api base on golang . golang math tools fractional molecular denominator fraction calculation numerator denominator operations

• fractional
• molecular
• denominator
• operation

Ruby library for calculating reference crop evapotranspiration (ETo)

• agriculture
• evapotranspiration
• ruby

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

• benchmark
• bioinformatics
• cheminformatics
• computational-chemistry

Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).

• deep-reinforcement-learning
• generative-model
• vae
• molecule-generation

Segment-segment intersection classifier and calculator for Elixir

Accelerated similarity searching of small molecules (bioconductor package)