⚗ A package useful for chemistry written in Python
- chemistry
- physical-chemistry
- chemical-kinetics
- chemical-formulas
Repository Index
73,362 visible repositories in the index
49–72 of 93 · Most stars
The Chemistry Development Kit
- code4lib
- chemistry
- java
- cheminformatics
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
Benchmarks for generative chemistry
A library provides spatial data and geometric algorithms
- geometry-library
- gis
- geospatial
- golang
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
- huggingface
- bert
- chemical-modelling
- chemical-smiles-data
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
- cookiecutter
- python-packages
- molecular-sciences
- conda-environment
Parsers and algorithms for computational chemistry logfiles
- python
- computational-chemistry
- quantum-chemistry
Universal cheminformatics toolkit, utilities and database search tools
- indigo
- bingo
- cheminformatics
- chemistry
V library to develop Artificial Intelligence and High-Performance Scientific Computations
- v
- hacktoberfest
- linear-algebra
- optimization
The TiGL Geometry Library to process aircraft geometries in pre-design.
- opencascade
- aircraft
- c-plus-plus
- geometry
Descriptor computation(chemistry) and (optional) storage for machine learning
TriWild: Robust Triangulation with Curve Constraints
- traingulation
- meshing
- geometry-processing
Simple and lightweight computational geometry library for .Net
OPEM (Open Source PEM Fuel Cell Simulation Tool)
- chemistry
- pem
- fuel-cell
- opem
Graph-based molecule modeling toolkit for cheminformatics
- cheminformatics
- molecular-modeling
- chemistry
- toolkit
Allocators, I/O streams, math, geometry, image and audio processing for D
- utility-library
- dlang
- linear-algebra
- computational-geometry
A formalization of geometry in Coq based on Tarski's axiom system
A general library for geometry operations of union, intersections, difference, and xor
- computational-geometry
- union
- intersection
- xor
Practical volume computation and sampling in high dimensions
- geometry
- statistics
- polyhedral-computations
- random-walk
Wrapper for RDKit's RunReactants to improve stereochemistry handling
:triangular_ruler: Orthogonal polynomials in all shapes and sizes.
- python
- mathematics
- engineering
- physics
Molecule Validation and Standardization
- rdkit
- python
- chemistry
- cheminformatics
Simple Features is a pure Go Implementation of the OpenGIS Simple Feature Access Specification