Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
Repository Index
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Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
a molecular descriptor calculator
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
- cookiecutter
- python-packages
- molecular-sciences
- conda-environment
The repository host gives no description.
A simple script for fracturing polygons. Also adds nice helper functions for polygons like calculateArea, triangulate, getRandomPointsInPolygon, getBoundingRect)
- gdscript
- polygon2d-fracture
- godot-engine
- godot
Universal cheminformatics toolkit, utilities and database search tools
- indigo
- bingo
- cheminformatics
- chemistry
The fast Continuous Wavelet Transform (fCWT) is a library for fast calculation of CWT.
- cwt
- matlab
- cpp
- optimization
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
- ai-for-science
- diffusion-models
- drug-design
- equivariant-networks
A lightweight library to calculate tensors in Swift, which has similar APIs to TensorFlow's
The universe in numbers. Free, open-source calculators for everything countable.
Open Frontier Biomolecular Intelligence
Open source math and physics engine that executes MATLAB-syntax code. Features a modern compiler, automatic GPU acceleration for large calculations, and support for math on geometry / FEA calculations.
- matlab
- rust
- jit-compiler
- linear-algebra
MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
Graph-based molecule modeling toolkit for cheminformatics
- cheminformatics
- molecular-modeling
- chemistry
- toolkit
A command-line utility for quick math.
Associated Repository for "Translation between Molecules and Natural Language"
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
Molecule Validation and Standardization
- rdkit
- python
- chemistry
- cheminformatics
Simple RDKit molecule editor GUI using PySide
Python package for calculating reference/potential evapotranspiration (ETo).
Go package for calculating the sunrise and sunset times for a given location
A Geometry library for Elixir that calculates spatial relationships between two geometries
- spatial-analysis
- geospatial
- gis
- geometry