CGRtools
Chemical graph tools
Tools for processing and manipulating chemical graphs and reactions
CGRs, molecules and reactions manipulation
43 stars
3 watching
16 forks
Language: Python
last commit: over 2 years ago
Linked from 1 awesome list
Related projects:
Repository | Description | Stars |
---|---|---|
| Automatically generates chemical reaction mechanisms based on thermodynamic and kinetic data | 401 |
| A tool for retrosynthetic planning of chemical reactions | 603 |
| A package for manipulating colours in R, allowing for easy modification of brightness and saturation levels, creation of perceptually uniform gradients, and integration with other graphics tools. | 83 |
| A proof-of-concept system for manipulating mathematical expressions using a custom language and pattern matching mechanism. | 72 |
| Automates molecule design and drug discovery using machine learning models | 13 |
| A set of reusable operations to manipulate and shape data in a declarative way without directly managing collections. | 1,750 |
| A molecule manipulation library for drug discovery and molecular modeling | 206 |
| An in-silico lab for automating quantum chemical microkinetic simulations of complex chemical reactions | 51 |
| Provides a unified interface to various transformer models implemented in C/C++ using GGML library | 1,823 |
| A tool that enables controlled manipulation of database operations at runtime | 5 |
| A tool that automates the generation of input files for computational chemistry simulations | 42 |
| A software framework for machine learning of chemical property prediction using message passing neural networks | 1,827 |
| Tool for generating interaction fingerprints from molecular dynamics trajectories and docking simulations | 377 |
| A toolkit providing tools and methods for simulating molecular systems using the OpenMM engine | 255 |
| An optimisation tool using machine learning to speed up chemical reaction tuning | 124 |